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/mu44-9cc8f9ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mu44-9cc8f9ad/inputs/seq.fa: 1 curr_seq: _GGGUGGCUCUGUGGCGCAAUGGAUAGCGCAUUGGACUUCUAGUGACGAAUAGAGCAAUUCAAAGGUUGUGGGUUCGAAUCCCACCAGAGUCGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUGGCUCUGUGGCGCAAUGGAUAGCGCAUUGGACUUCUAGUGACGAAUAGAGCAAUUCAAAGGUUGUGGGUUCGAAUCCCACCAGAGUCGAUCU 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((..((((........)))).((((((((.............)))...))))).....(((((.......)))))))))))).))))_ nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 13, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 37, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 36, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 35, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 34, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 33, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 32, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 31, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 30, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 71, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 70, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 69, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 10, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 9, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 8, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 7, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 6, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 5, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 4, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 3, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 2, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 1, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 0, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 95 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/mu44-9cc8f9ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mu44-9cc8f9ad/inputs/seq.fa: 1 curr_seq: _GGGUGGCUCUGUGGCGCAAUGGAUAGCGCAUUGGACUUCUAGUGACGAAUAGAGCAAUUCAAAGGUUGUGGGUUCGAAUCCCACCAGAGUCGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUGGCUCUGUGGCGCAAUGGAUAGCGCAUUGGACUUCUAGUGACGAAUAGAGCAAUUCAAAGGUUGUGGGUUCGAAUCCCACCAGAGUCGAUCU 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((..((((........)))).((((((((.............)))...))))).....(((((.......)))))))))))).))))_ nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 13, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 37, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 36, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 35, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 34, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 33, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 32, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 31, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 30, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 71, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 70, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 69, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 10, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 9, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 8, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 7, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 6, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 5, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 4, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 3, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 2, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 1, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 0, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 95 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/mu44-9cc8f9ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mu44-9cc8f9ad/inputs/seq.fa: 1 curr_seq: _GGGUGGCUCUGUGGCGCAAUGGAUAGCGCAUUGGACUUCUAGUGACGAAUAGAGCAAUUCAAAGGUUGUGGGUUCGAAUCCCACCAGAGUCGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUGGCUCUGUGGCGCAAUGGAUAGCGCAUUGGACUUCUAGUGACGAAUAGAGCAAUUCAAAGGUUGUGGGUUCGAAUCCCACCAGAGUCGAUCU 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((..((((........)))).((((((((.............)))...))))).....(((((.......)))))))))))).))))_ nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 13, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 37, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 36, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 35, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 34, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 33, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 32, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 31, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 30, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 71, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 70, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 69, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 10, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 9, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 8, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 7, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 6, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 5, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 4, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 3, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 2, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 1, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 0, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 95 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/mu44-9cc8f9ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mu44-9cc8f9ad/inputs/seq.fa: 1 curr_seq: _GGGUGGCUCUGUGGCGCAAUGGAUAGCGCAUUGGACUUCUAGUGACGAAUAGAGCAAUUCAAAGGUUGUGGGUUCGAAUCCCACCAGAGUCGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUGGCUCUGUGGCGCAAUGGAUAGCGCAUUGGACUUCUAGUGACGAAUAGAGCAAUUCAAAGGUUGUGGGUUCGAAUCCCACCAGAGUCGAUCU 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((..((((........)))).((((((((.............)))...))))).....(((((.......)))))))))))).))))_ nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 13, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 37, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 36, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 35, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 34, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 33, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 32, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 31, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 30, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 71, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 70, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 69, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 10, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 9, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 8, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 7, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 6, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 5, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 4, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 3, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 2, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 1, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 0, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 95 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/mu44-9cc8f9ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mu44-9cc8f9ad/inputs/seq.fa: 1 curr_seq: _GGGUGGCUCUGUGGCGCAAUGGAUAGCGCAUUGGACUUCUAGUGACGAAUAGAGCAAUUCAAAGGUUGUGGGUUCGAAUCCCACCAGAGUCGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUGGCUCUGUGGCGCAAUGGAUAGCGCAUUGGACUUCUAGUGACGAAUAGAGCAAUUCAAAGGUUGUGGGUUCGAAUCCCACCAGAGUCGAUCU 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((..((((........)))).((((((((.............)))...))))).....(((((.......)))))))))))).))))_ nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 13, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 37, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 36, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 35, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 34, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 33, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 32, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 31, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 30, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 71, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 70, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 69, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 10, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 9, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 8, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 7, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 6, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 5, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 4, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 3, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 2, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 1, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 0, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 95 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/mu44-9cc8f9ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mu44-9cc8f9ad/inputs/seq.fa: 1 curr_seq: _GGGUGGCUCUGUGGCGCAAUGGAUAGCGCAUUGGACUUCUAGUGACGAAUAGAGCAAUUCAAAGGUUGUGGGUUCGAAUCCCACCAGAGUCGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUGGCUCUGUGGCGCAAUGGAUAGCGCAUUGGACUUCUAGUGACGAAUAGAGCAAUUCAAAGGUUGUGGGUUCGAAUCCCACCAGAGUCGAUCU 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((..((((........)))).((((((((.............)))...))))).....(((((.......)))))))))))).))))_ nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 13, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 37, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 36, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 35, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 34, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 33, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 32, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 31, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 30, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 71, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 70, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 69, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 10, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 9, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 8, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 7, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 6, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 5, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 4, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 3, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 2, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 1, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 0, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 95 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/mu44-9cc8f9ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mu44-9cc8f9ad/inputs/seq.fa: 1 curr_seq: _GGGUGGCUCUGUGGCGCAAUGGAUAGCGCAUUGGACUUCUAGUGACGAAUAGAGCAAUUCAAAGGUUGUGGGUUCGAAUCCCACCAGAGUCGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUGGCUCUGUGGCGCAAUGGAUAGCGCAUUGGACUUCUAGUGACGAAUAGAGCAAUUCAAAGGUUGUGGGUUCGAAUCCCACCAGAGUCGAUCU 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((..((((........)))).((((((((.............)))...))))).....(((((.......)))))))))))).))))_ nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 13, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 37, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 36, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 35, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 34, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 33, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 32, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 31, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 30, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 71, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 70, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 69, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 10, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 9, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 8, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 7, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 6, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 5, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 4, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 3, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 2, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 1, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 0, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 95 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/mu44-9cc8f9ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mu44-9cc8f9ad/inputs/seq.fa: 1 curr_seq: _GGGUGGCUCUGUGGCGCAAUGGAUAGCGCAUUGGACUUCUAGUGACGAAUAGAGCAAUUCAAAGGUUGUGGGUUCGAAUCCCACCAGAGUCGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUGGCUCUGUGGCGCAAUGGAUAGCGCAUUGGACUUCUAGUGACGAAUAGAGCAAUUCAAAGGUUGUGGGUUCGAAUCCCACCAGAGUCGAUCU 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((..((((........)))).((((((((.............)))...))))).....(((((.......)))))))))))).))))_ nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 13, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 37, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 36, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 35, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 34, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 33, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 32, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 31, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 30, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 71, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 70, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 69, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 10, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 9, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 8, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 7, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 6, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 5, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 4, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 3, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 2, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 1, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 0, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 95 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/mu44-9cc8f9ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mu44-9cc8f9ad/inputs/seq.fa: 1 curr_seq: _GGGUGGCUCUGUGGCGCAAUGGAUAGCGCAUUGGACUUCUAGUGACGAAUAGAGCAAUUCAAAGGUUGUGGGUUCGAAUCCCACCAGAGUCGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUGGCUCUGUGGCGCAAUGGAUAGCGCAUUGGACUUCUAGUGACGAAUAGAGCAAUUCAAAGGUUGUGGGUUCGAAUCCCACCAGAGUCGAUCU 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((..((((........)))).((((((((.............)))...))))).....(((((.......)))))))))))).))))_ nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 13, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 37, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 36, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 35, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 34, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 33, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 32, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 31, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 30, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 71, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 70, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 69, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 10, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 9, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 8, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 7, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 6, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 5, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 4, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 3, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 2, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 1, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 0, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 95 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/mu44-9cc8f9ad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mu44-9cc8f9ad/inputs/seq.fa: 1 curr_seq: _GGGUGGCUCUGUGGCGCAAUGGAUAGCGCAUUGGACUUCUAGUGACGAAUAGAGCAAUUCAAAGGUUGUGGGUUCGAAUCCCACCAGAGUCGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUGGCUCUGUGGCGCAAUGGAUAGCGCAUUGGACUUCUAGUGACGAAUAGAGCAAUUCAAAGGUUGUGGGUUCGAAUCCCACCAGAGUCGAUCU 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((..((((........)))).((((((((.............)))...))))).....(((((.......)))))))))))).))))_ nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 13, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 37, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 36, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 35, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 34, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 33, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 32, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 31, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 30, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 71, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 70, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 69, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 10, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 9, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 8, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 7, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 6, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 5, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 4, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 3, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 2, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 1, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 0, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 95 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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: -386.250695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.250695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.250695 (E_RNA) where: Base-Base interactions energy: -12.364 where: short stacking energy: -12.364 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -386.250695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.250695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.250695 (E_RNA) where: Base-Base interactions energy: -12.364 where: short stacking energy: -12.364 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -386.250695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.250695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.250695 (E_RNA) where: Base-Base interactions energy: -12.364 where: short stacking energy: -12.364 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -386.250695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.250695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.250695 (E_RNA) where: Base-Base interactions energy: -12.364 where: short stacking energy: -12.364 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -386.250695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.250695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.250695 (E_RNA) where: Base-Base interactions energy: -12.364 where: short stacking energy: -12.364 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -386.250695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.250695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.250695 (E_RNA) where: Base-Base interactions energy: -12.364 where: short stacking energy: -12.364 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -386.250695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.250695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.250695 (E_RNA) where: Base-Base interactions energy: -12.364 where: short stacking energy: -12.364 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -386.250695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.250695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.250695 (E_RNA) where: Base-Base interactions energy: -12.364 where: short stacking energy: -12.364 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -386.250695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.250695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.250695 (E_RNA) where: Base-Base interactions energy: -12.364 where: short stacking energy: -12.364 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -386.250695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.250695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.250695 (E_RNA) where: Base-Base interactions energy: -12.364 where: short stacking energy: -12.364 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -522.778841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.778841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.378841 (E_RNA) where: Base-Base interactions energy: -238.256 where: short stacking energy: -212.173 Base-Backbone interact. energy: 0.302 local terms energy: -279.425634 where: bonds (distance) C4'-P energy: -62.002 bonds (distance) P-C4' energy: -60.868 flat angles C4'-P-C4' energy: -64.052 flat angles P-C4'-P energy: -41.065 tors. eta vs tors. theta energy: -51.439 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -460.066783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.066783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.066783 (E_RNA) where: Base-Base interactions energy: -193.587 where: short stacking energy: -193.587 Base-Backbone interact. energy: -0.071 local terms energy: -266.408769 where: bonds (distance) C4'-P energy: -54.100 bonds (distance) P-C4' energy: -64.365 flat angles C4'-P-C4' energy: -63.147 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -492.105866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.105866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.905866 (E_RNA) where: Base-Base interactions energy: -221.228 where: short stacking energy: -189.455 Base-Backbone interact. energy: -0.023 local terms energy: -263.654963 where: bonds (distance) C4'-P energy: -53.139 bonds (distance) P-C4' energy: -60.974 flat angles C4'-P-C4' energy: -60.677 flat angles P-C4'-P energy: -42.690 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -414.797685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.797685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.797685 (E_RNA) where: Base-Base interactions energy: -168.438 where: short stacking energy: -168.213 Base-Backbone interact. energy: -1.356 local terms energy: -245.003642 where: bonds (distance) C4'-P energy: -60.938 bonds (distance) P-C4' energy: -61.683 flat angles C4'-P-C4' energy: -60.231 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -392.894666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.894666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.894666 (E_RNA) where: Base-Base interactions energy: -32.220 where: short stacking energy: -32.220 Base-Backbone interact. energy: -0.000 local terms energy: -360.674481 where: bonds (distance) C4'-P energy: -88.971 bonds (distance) P-C4' energy: -78.111 flat angles C4'-P-C4' energy: -70.889 flat angles P-C4'-P energy: -79.344 tors. eta vs tors. theta energy: -43.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -389.214732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.214732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.214732 (E_RNA) where: Base-Base interactions energy: -19.021 where: short stacking energy: -19.021 Base-Backbone interact. energy: -0.000 local terms energy: -370.194041 where: bonds (distance) C4'-P energy: -92.808 bonds (distance) P-C4' energy: -84.503 flat angles C4'-P-C4' energy: -69.241 flat angles P-C4'-P energy: -80.103 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -390.262967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.262967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.262967 (E_RNA) where: Base-Base interactions energy: -21.874 where: short stacking energy: -21.874 Base-Backbone interact. energy: -0.000 local terms energy: -368.389089 where: bonds (distance) C4'-P energy: -92.398 bonds (distance) P-C4' energy: -83.192 flat angles C4'-P-C4' energy: -69.097 flat angles P-C4'-P energy: -79.962 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -390.201737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.201737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.201737 (E_RNA) where: Base-Base interactions energy: -21.871 where: short stacking energy: -21.871 Base-Backbone interact. energy: -0.000 local terms energy: -368.330785 where: bonds (distance) C4'-P energy: -92.398 bonds (distance) P-C4' energy: -83.192 flat angles C4'-P-C4' energy: -69.115 flat angles P-C4'-P energy: -79.886 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -389.941088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.941088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.941088 (E_RNA) where: Base-Base interactions energy: -21.868 where: short stacking energy: -21.868 Base-Backbone interact. energy: -0.000 local terms energy: -368.073135 where: bonds (distance) C4'-P energy: -92.398 bonds (distance) P-C4' energy: -82.935 flat angles C4'-P-C4' energy: -69.115 flat angles P-C4'-P energy: -79.886 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -389.938017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.938017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.938017 (E_RNA) where: Base-Base interactions energy: -21.865 where: short stacking energy: -21.865 Base-Backbone interact. energy: -0.000 local terms energy: -368.073135 where: bonds (distance) C4'-P energy: -92.398 bonds (distance) P-C4' energy: -82.935 flat angles C4'-P-C4' energy: -69.115 flat angles P-C4'-P energy: -79.886 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -704.450876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.450876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.650876 (E_RNA) where: Base-Base interactions energy: -404.361 where: short stacking energy: -219.422 Base-Backbone interact. energy: -0.899 local terms energy: -270.390562 where: bonds (distance) C4'-P energy: -67.881 bonds (distance) P-C4' energy: -63.438 flat angles C4'-P-C4' energy: -59.586 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -474.370707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.370707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.370707 (E_RNA) where: Base-Base interactions energy: -215.389 where: short stacking energy: -215.389 Base-Backbone interact. energy: -0.133 local terms energy: -258.848871 where: bonds (distance) C4'-P energy: -54.839 bonds (distance) P-C4' energy: -57.999 flat angles C4'-P-C4' energy: -63.965 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -491.713598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.713598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.513598 (E_RNA) where: Base-Base interactions energy: -238.924 where: short stacking energy: -173.269 Base-Backbone interact. energy: -1.129 local terms energy: -244.460172 where: bonds (distance) C4'-P energy: -55.362 bonds (distance) P-C4' energy: -53.393 flat angles C4'-P-C4' energy: -68.359 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -594.991264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.991264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.791264 (E_RNA) where: Base-Base interactions energy: -308.562 where: short stacking energy: -176.446 Base-Backbone interact. energy: 1.678 local terms energy: -244.906688 where: bonds (distance) C4'-P energy: -56.816 bonds (distance) P-C4' energy: -61.630 flat angles C4'-P-C4' energy: -64.130 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -449.989228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.989228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.989228 (E_RNA) where: Base-Base interactions energy: -206.807 where: short stacking energy: -131.801 Base-Backbone interact. energy: -0.729 local terms energy: -242.452486 where: bonds (distance) C4'-P energy: -57.646 bonds (distance) P-C4' energy: -62.280 flat angles C4'-P-C4' energy: -55.491 flat angles P-C4'-P energy: -40.581 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -354.849227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.849227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.849227 (E_RNA) where: Base-Base interactions energy: -181.966 where: short stacking energy: -98.614 Base-Backbone interact. energy: -0.861 local terms energy: -172.021979 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -56.796 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: 7.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -501.152279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.152279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.752279 (E_RNA) where: Base-Base interactions energy: -262.801 where: short stacking energy: -135.129 Base-Backbone interact. energy: -0.207 local terms energy: -169.743963 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: 8.348 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -421.599808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.599808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.999808 (E_RNA) where: Base-Base interactions energy: -176.316 where: short stacking energy: -102.581 Base-Backbone interact. energy: 4.008 local terms energy: -200.691885 where: bonds (distance) C4'-P energy: -55.353 bonds (distance) P-C4' energy: -61.839 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -12.700 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -424.982456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.982456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.182456 (E_RNA) where: Base-Base interactions energy: -199.849 where: short stacking energy: -108.746 Base-Backbone interact. energy: -1.503 local terms energy: -194.830908 where: bonds (distance) C4'-P energy: -52.728 bonds (distance) P-C4' energy: -59.884 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -1.265 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -279.907154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.907154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.507154 (E_RNA) where: Base-Base interactions energy: -112.376 where: short stacking energy: -89.372 Base-Backbone interact. energy: 2.923 local terms energy: -165.054251 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -39.712 tors. eta vs tors. theta energy: 3.568 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: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -770.721906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.721906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.521906 (E_RNA) where: Base-Base interactions energy: -422.731 where: short stacking energy: -243.979 Base-Backbone interact. energy: -1.992 local terms energy: -302.799101 where: bonds (distance) C4'-P energy: -61.357 bonds (distance) P-C4' energy: -63.394 flat angles C4'-P-C4' energy: -68.539 flat angles P-C4'-P energy: -42.764 tors. eta vs tors. theta energy: -66.746 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -503.048277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.048277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.648277 (E_RNA) where: Base-Base interactions energy: -221.990 where: short stacking energy: -178.898 Base-Backbone interact. energy: -0.563 local terms energy: -275.095304 where: bonds (distance) C4'-P energy: -54.372 bonds (distance) P-C4' energy: -71.215 flat angles C4'-P-C4' energy: -68.498 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -46.539 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: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -688.755623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.755623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.555623 (E_RNA) where: Base-Base interactions energy: -366.751 where: short stacking energy: -216.258 Base-Backbone interact. energy: -1.381 local terms energy: -268.424089 where: bonds (distance) C4'-P energy: -55.142 bonds (distance) P-C4' energy: -58.025 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -49.885 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -496.830312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.830312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.630312 (E_RNA) where: Base-Base interactions energy: -256.164 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.654 local terms energy: -232.812560 where: bonds (distance) C4'-P energy: -59.339 bonds (distance) P-C4' energy: -61.801 flat angles C4'-P-C4' energy: -56.542 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -25.265 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -539.834364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.834364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.834364 (E_RNA) where: Base-Base interactions energy: -301.459 where: short stacking energy: -174.885 Base-Backbone interact. energy: -0.910 local terms energy: -237.465527 where: bonds (distance) C4'-P energy: -52.922 bonds (distance) P-C4' energy: -56.557 flat angles C4'-P-C4' energy: -55.434 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -411.796921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.796921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.796921 (E_RNA) where: Base-Base interactions energy: -171.123 where: short stacking energy: -144.645 Base-Backbone interact. energy: -0.939 local terms energy: -230.735132 where: bonds (distance) C4'-P energy: -52.971 bonds (distance) P-C4' energy: -59.717 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -23.402 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: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -613.013927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.013927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.013927 (E_RNA) where: Base-Base interactions energy: -309.131 where: short stacking energy: -142.349 Base-Backbone interact. energy: 7.746 local terms energy: -212.629630 where: bonds (distance) C4'-P energy: -57.390 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -54.468 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -18.485 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -447.338379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.338379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.738379 (E_RNA) where: Base-Base interactions energy: -205.052 where: short stacking energy: -139.085 Base-Backbone interact. energy: -0.319 local terms energy: -193.367125 where: bonds (distance) C4'-P energy: -55.521 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -53.611 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -12.308 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -471.494247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.494247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.694247 (E_RNA) where: Base-Base interactions energy: -229.515 where: short stacking energy: -126.821 Base-Backbone interact. energy: -1.691 local terms energy: -211.487537 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -42.592 tors. eta vs tors. theta energy: -19.187 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -307.874552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.874552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.274552 (E_RNA) where: Base-Base interactions energy: -140.383 where: short stacking energy: -87.538 Base-Backbone interact. energy: -0.665 local terms energy: -145.226665 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -58.070 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: 15.484 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -792.934513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.934513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.734513 (E_RNA) where: Base-Base interactions energy: -454.004 where: short stacking energy: -250.085 Base-Backbone interact. energy: 1.403 local terms energy: -297.132835 where: bonds (distance) C4'-P energy: -58.356 bonds (distance) P-C4' energy: -63.776 flat angles C4'-P-C4' energy: -64.728 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -69.814 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -700.654805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.654805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.454805 (E_RNA) where: Base-Base interactions energy: -383.806 where: short stacking energy: -207.651 Base-Backbone interact. energy: -0.380 local terms energy: -264.268925 where: bonds (distance) C4'-P energy: -57.528 bonds (distance) P-C4' energy: -62.410 flat angles C4'-P-C4' energy: -66.269 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -604.857449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.857449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.857449 (E_RNA) where: Base-Base interactions energy: -336.064 where: short stacking energy: -207.302 Base-Backbone interact. energy: 2.122 local terms energy: -261.914734 where: bonds (distance) C4'-P energy: -55.238 bonds (distance) P-C4' energy: -61.210 flat angles C4'-P-C4' energy: -62.487 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -687.207392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.207392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.207392 (E_RNA) where: Base-Base interactions energy: -442.286 where: short stacking energy: -219.115 Base-Backbone interact. energy: -0.318 local terms energy: -244.602552 where: bonds (distance) C4'-P energy: -59.590 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -49.411 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -52.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -488.306252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.306252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.306252 (E_RNA) where: Base-Base interactions energy: -263.652 where: short stacking energy: -151.532 Base-Backbone interact. energy: 0.434 local terms energy: -198.088443 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -13.199 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -656.567045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.567045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.767045 (E_RNA) where: Base-Base interactions energy: -342.078 where: short stacking energy: -163.138 Base-Backbone interact. energy: -1.708 local terms energy: -211.981010 where: bonds (distance) C4'-P energy: -56.818 bonds (distance) P-C4' energy: -52.802 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -27.290 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -479.163683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.163683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.163683 (E_RNA) where: Base-Base interactions energy: -255.925 where: short stacking energy: -121.372 Base-Backbone interact. energy: 0.557 local terms energy: -160.795698 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -51.512 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: 5.043 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -482.865921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.865921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.065921 (E_RNA) where: Base-Base interactions energy: -239.244 where: short stacking energy: -124.802 Base-Backbone interact. energy: -0.744 local terms energy: -214.077898 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -55.022 flat angles C4'-P-C4' energy: -56.659 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -16.390 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -445.719044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.719044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.719044 (E_RNA) where: Base-Base interactions energy: -209.022 where: short stacking energy: -115.297 Base-Backbone interact. energy: -1.142 local terms energy: -181.554947 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -7.892 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -413.353565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.353565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.353565 (E_RNA) where: Base-Base interactions energy: -196.162 where: short stacking energy: -103.354 Base-Backbone interact. energy: -1.025 local terms energy: -171.167325 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -6.259 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -807.390408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.390408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.990408 (E_RNA) where: Base-Base interactions energy: -454.176 where: short stacking energy: -261.248 Base-Backbone interact. energy: 0.034 local terms energy: -311.848121 where: bonds (distance) C4'-P energy: -64.905 bonds (distance) P-C4' energy: -64.594 flat angles C4'-P-C4' energy: -61.642 flat angles P-C4'-P energy: -43.114 tors. eta vs tors. theta energy: -77.593 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -732.324388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.324388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.124388 (E_RNA) where: Base-Base interactions energy: -391.004 where: short stacking energy: -214.922 Base-Backbone interact. energy: -0.701 local terms energy: -288.419479 where: bonds (distance) C4'-P energy: -62.306 bonds (distance) P-C4' energy: -66.937 flat angles C4'-P-C4' energy: -66.529 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -792.506235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.506235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.506235 (E_RNA) where: Base-Base interactions energy: -496.507 where: short stacking energy: -242.869 Base-Backbone interact. energy: -0.636 local terms energy: -295.363596 where: bonds (distance) C4'-P energy: -56.853 bonds (distance) P-C4' energy: -63.945 flat angles C4'-P-C4' energy: -65.613 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -71.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -591.780687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.780687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.980687 (E_RNA) where: Base-Base interactions energy: -322.965 where: short stacking energy: -184.078 Base-Backbone interact. energy: -0.529 local terms energy: -257.487070 where: bonds (distance) C4'-P energy: -61.117 bonds (distance) P-C4' energy: -58.123 flat angles C4'-P-C4' energy: -58.271 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -44.591 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: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -767.407515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.407515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.007515 (E_RNA) where: Base-Base interactions energy: -429.195 where: short stacking energy: -216.864 Base-Backbone interact. energy: 0.459 local terms energy: -234.271257 where: bonds (distance) C4'-P energy: -57.031 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -576.115998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.115998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.915998 (E_RNA) where: Base-Base interactions energy: -293.258 where: short stacking energy: -153.703 Base-Backbone interact. energy: 0.373 local terms energy: -231.031464 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -60.479 flat angles C4'-P-C4' energy: -60.424 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -18.314 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -548.078846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.078846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.678846 (E_RNA) where: Base-Base interactions energy: -274.227 where: short stacking energy: -134.213 Base-Backbone interact. energy: -1.866 local terms energy: -203.585960 where: bonds (distance) C4'-P energy: -59.896 bonds (distance) P-C4' energy: -58.463 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -14.237 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -484.700153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.700153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.900153 (E_RNA) where: Base-Base interactions energy: -262.507 where: short stacking energy: -149.006 Base-Backbone interact. energy: 1.896 local terms energy: -195.288580 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -53.715 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -36.638 tors. eta vs tors. theta energy: -8.025 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -475.573436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.573436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.373436 (E_RNA) where: Base-Base interactions energy: -234.221 where: short stacking energy: -106.785 Base-Backbone interact. energy: -0.240 local terms energy: -179.912063 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -56.127 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -0.600 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -406.574608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.574608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.574608 (E_RNA) where: Base-Base interactions energy: -221.253 where: short stacking energy: -80.750 Base-Backbone interact. energy: -1.206 local terms energy: -139.115471 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: 8.575 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -821.932125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.932125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.532125 (E_RNA) where: Base-Base interactions energy: -487.867 where: short stacking energy: -257.496 Base-Backbone interact. energy: 1.935 local terms energy: -294.600089 where: bonds (distance) C4'-P energy: -56.080 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -74.669 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -68.276 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -820.810008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.810008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.810008 (E_RNA) where: Base-Base interactions energy: -525.844 where: short stacking energy: -260.884 Base-Backbone interact. energy: -0.884 local terms energy: -294.081655 where: bonds (distance) C4'-P energy: -62.828 bonds (distance) P-C4' energy: -61.029 flat angles C4'-P-C4' energy: -69.449 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -67.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -797.780548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.780548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.180548 (E_RNA) where: Base-Base interactions energy: -465.284 where: short stacking energy: -229.562 Base-Backbone interact. energy: -0.403 local terms energy: -283.493426 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -68.950 flat angles C4'-P-C4' energy: -63.434 flat angles P-C4'-P energy: -43.087 tors. eta vs tors. theta energy: -58.258 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -842.940099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.940099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.940099 (E_RNA) where: Base-Base interactions energy: -489.240 where: short stacking energy: -210.764 Base-Backbone interact. energy: 3.179 local terms energy: -257.879349 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -56.326 flat angles C4'-P-C4' energy: -63.575 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -55.219 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -532.740457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.740457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.940457 (E_RNA) where: Base-Base interactions energy: -290.696 where: short stacking energy: -148.911 Base-Backbone interact. energy: -1.561 local terms energy: -229.683085 where: bonds (distance) C4'-P energy: -54.642 bonds (distance) P-C4' energy: -59.761 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -34.174 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: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -668.078201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.078201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.278201 (E_RNA) where: Base-Base interactions energy: -365.080 where: short stacking energy: -196.283 Base-Backbone interact. energy: -3.008 local terms energy: -235.189566 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -61.376 flat angles C4'-P-C4' energy: -58.595 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -585.853079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.853079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.453079 (E_RNA) where: Base-Base interactions energy: -304.045 where: short stacking energy: -152.211 Base-Backbone interact. energy: 3.431 local terms energy: -207.838783 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -25.430 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -559.612584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.612584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.012584 (E_RNA) where: Base-Base interactions energy: -306.350 where: short stacking energy: -133.030 Base-Backbone interact. energy: -0.813 local terms energy: -185.849620 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -463.866782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.866782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.066782 (E_RNA) where: Base-Base interactions energy: -250.050 where: short stacking energy: -141.202 Base-Backbone interact. energy: 0.608 local terms energy: -185.624794 where: bonds (distance) C4'-P energy: -52.166 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -14.380 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -409.019634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.019634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.419634 (E_RNA) where: Base-Base interactions energy: -169.930 where: short stacking energy: -87.269 Base-Backbone interact. energy: -0.940 local terms energy: -189.549743 where: bonds (distance) C4'-P energy: -60.606 bonds (distance) P-C4' energy: -54.659 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: 3.580 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -889.130340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.130340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.130340 (E_RNA) where: Base-Base interactions energy: -574.485 where: short stacking energy: -275.351 Base-Backbone interact. energy: -1.276 local terms energy: -313.369686 where: bonds (distance) C4'-P energy: -67.842 bonds (distance) P-C4' energy: -65.112 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -48.144 tors. eta vs tors. theta energy: -74.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -795.757076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.757076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.357076 (E_RNA) where: Base-Base interactions energy: -455.095 where: short stacking energy: -258.591 Base-Backbone interact. energy: 0.276 local terms energy: -299.538194 where: bonds (distance) C4'-P energy: -59.807 bonds (distance) P-C4' energy: -60.666 flat angles C4'-P-C4' energy: -65.162 flat angles P-C4'-P energy: -39.505 tors. eta vs tors. theta energy: -74.398 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -879.478801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.478801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.678801 (E_RNA) where: Base-Base interactions energy: -512.717 where: short stacking energy: -236.108 Base-Backbone interact. energy: -0.179 local terms energy: -265.783555 where: bonds (distance) C4'-P energy: -63.543 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -60.841 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -56.991 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -745.757061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.757061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.557061 (E_RNA) where: Base-Base interactions energy: -426.924 where: short stacking energy: -206.311 Base-Backbone interact. energy: -2.848 local terms energy: -263.785028 where: bonds (distance) C4'-P energy: -65.757 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -700.227377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.227377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.427377 (E_RNA) where: Base-Base interactions energy: -402.950 where: short stacking energy: -175.605 Base-Backbone interact. energy: -1.374 local terms energy: -231.102982 where: bonds (distance) C4'-P energy: -62.214 bonds (distance) P-C4' energy: -65.229 flat angles C4'-P-C4' energy: -56.996 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -511.016213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.016213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.216213 (E_RNA) where: Base-Base interactions energy: -262.490 where: short stacking energy: -128.802 Base-Backbone interact. energy: 2.901 local terms energy: -240.627148 where: bonds (distance) C4'-P energy: -64.166 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -59.018 flat angles P-C4'-P energy: -42.773 tors. eta vs tors. theta energy: -21.840 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: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -583.869003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.869003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.069003 (E_RNA) where: Base-Base interactions energy: -296.930 where: short stacking energy: -133.244 Base-Backbone interact. energy: -1.115 local terms energy: -203.023610 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -52.025 flat angles C4'-P-C4' energy: -54.024 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -10.329 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -604.583764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.583764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.583764 (E_RNA) where: Base-Base interactions energy: -324.222 where: short stacking energy: -146.511 Base-Backbone interact. energy: -0.573 local terms energy: -216.787993 where: bonds (distance) C4'-P energy: -57.489 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -27.734 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -555.307516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.307516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.307516 (E_RNA) where: Base-Base interactions energy: -306.982 where: short stacking energy: -126.497 Base-Backbone interact. energy: -0.179 local terms energy: -194.146058 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -55.108 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -14.525 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -411.869614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.869614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.669614 (E_RNA) where: Base-Base interactions energy: -199.681 where: short stacking energy: -109.644 Base-Backbone interact. energy: -0.125 local terms energy: -159.863247 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -2.583 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -888.707330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.707330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.707330 (E_RNA) where: Base-Base interactions energy: -581.863 where: short stacking energy: -273.759 Base-Backbone interact. energy: -0.757 local terms energy: -306.087611 where: bonds (distance) C4'-P energy: -60.725 bonds (distance) P-C4' energy: -61.733 flat angles C4'-P-C4' energy: -60.023 flat angles P-C4'-P energy: -46.112 tors. eta vs tors. theta energy: -77.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -975.344861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.344861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.144861 (E_RNA) where: Base-Base interactions energy: -573.756 where: short stacking energy: -263.258 Base-Backbone interact. energy: -1.910 local terms energy: -293.478701 where: bonds (distance) C4'-P energy: -55.371 bonds (distance) P-C4' energy: -67.996 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -73.139 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -761.212468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.212468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.812468 (E_RNA) where: Base-Base interactions energy: -447.802 where: short stacking energy: -231.681 Base-Backbone interact. energy: -2.851 local terms energy: -269.159327 where: bonds (distance) C4'-P energy: -60.661 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -65.027 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -797.018439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.018439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.218439 (E_RNA) where: Base-Base interactions energy: -474.000 where: short stacking energy: -213.741 Base-Backbone interact. energy: -1.270 local terms energy: -256.948805 where: bonds (distance) C4'-P energy: -56.098 bonds (distance) P-C4' energy: -59.734 flat angles C4'-P-C4' energy: -55.396 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -703.582481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.582481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.582481 (E_RNA) where: Base-Base interactions energy: -391.257 where: short stacking energy: -189.814 Base-Backbone interact. energy: 0.336 local terms energy: -258.661636 where: bonds (distance) C4'-P energy: -56.420 bonds (distance) P-C4' energy: -61.222 flat angles C4'-P-C4' energy: -62.331 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -696.176866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.176866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.976866 (E_RNA) where: Base-Base interactions energy: -386.199 where: short stacking energy: -153.305 Base-Backbone interact. energy: -1.117 local terms energy: -211.660735 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -519.037708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.037708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.237708 (E_RNA) where: Base-Base interactions energy: -292.280 where: short stacking energy: -131.688 Base-Backbone interact. energy: -0.300 local terms energy: -197.657670 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -55.079 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -20.021 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -636.609060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.609060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.609060 (E_RNA) where: Base-Base interactions energy: -346.540 where: short stacking energy: -150.546 Base-Backbone interact. energy: -0.969 local terms energy: -226.100029 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -57.037 flat angles C4'-P-C4' energy: -57.836 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -31.886 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -510.818571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.818571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.218571 (E_RNA) where: Base-Base interactions energy: -254.168 where: short stacking energy: -124.943 Base-Backbone interact. energy: -0.629 local terms energy: -198.422267 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -53.099 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -21.305 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -537.039412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.039412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.439412 (E_RNA) where: Base-Base interactions energy: -299.778 where: short stacking energy: -151.482 Base-Backbone interact. energy: 1.933 local terms energy: -163.594054 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -5.891 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1018.119335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.119335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.519335 (E_RNA) where: Base-Base interactions energy: -605.726 where: short stacking energy: -277.852 Base-Backbone interact. energy: -1.154 local terms energy: -308.639674 where: bonds (distance) C4'-P energy: -59.319 bonds (distance) P-C4' energy: -60.629 flat angles C4'-P-C4' energy: -72.218 flat angles P-C4'-P energy: -47.555 tors. eta vs tors. theta energy: -68.919 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -857.737464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.737464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.737464 (E_RNA) where: Base-Base interactions energy: -548.204 where: short stacking energy: -257.108 Base-Backbone interact. energy: -0.960 local terms energy: -308.573328 where: bonds (distance) C4'-P energy: -51.534 bonds (distance) P-C4' energy: -69.067 flat angles C4'-P-C4' energy: -69.771 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -75.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -844.388033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.388033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.188033 (E_RNA) where: Base-Base interactions energy: -516.482 where: short stacking energy: -254.525 Base-Backbone interact. energy: -1.567 local terms energy: -265.139248 where: bonds (distance) C4'-P energy: -56.999 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -64.782 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -685.891579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.891579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.091579 (E_RNA) where: Base-Base interactions energy: -374.354 where: short stacking energy: -201.606 Base-Backbone interact. energy: 1.428 local terms energy: -257.165454 where: bonds (distance) C4'-P energy: -49.897 bonds (distance) P-C4' energy: -56.280 flat angles C4'-P-C4' energy: -63.655 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -768.873810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.873810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.473810 (E_RNA) where: Base-Base interactions energy: -449.677 where: short stacking energy: -186.902 Base-Backbone interact. energy: 2.647 local terms energy: -226.443997 where: bonds (distance) C4'-P energy: -60.782 bonds (distance) P-C4' energy: -57.684 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -643.996329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.996329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.596329 (E_RNA) where: Base-Base interactions energy: -358.698 where: short stacking energy: -173.620 Base-Backbone interact. energy: -1.416 local terms energy: -224.481620 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -62.019 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -31.283 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -667.566037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.566037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.566037 (E_RNA) where: Base-Base interactions energy: -368.027 where: short stacking energy: -182.339 Base-Backbone interact. energy: -2.554 local terms energy: -233.985168 where: bonds (distance) C4'-P energy: -50.783 bonds (distance) P-C4' energy: -64.942 flat angles C4'-P-C4' energy: -54.311 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -519.498797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.498797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.498797 (E_RNA) where: Base-Base interactions energy: -308.985 where: short stacking energy: -147.665 Base-Backbone interact. energy: 0.287 local terms energy: -192.801365 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -679.033457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.033457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.433457 (E_RNA) where: Base-Base interactions energy: -361.551 where: short stacking energy: -160.832 Base-Backbone interact. energy: -1.153 local terms energy: -204.729742 where: bonds (distance) C4'-P energy: -50.646 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -28.127 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -520.918338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.918338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.118338 (E_RNA) where: Base-Base interactions energy: -249.949 where: short stacking energy: -102.792 Base-Backbone interact. energy: -1.044 local terms energy: -178.126177 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -58.729 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -8.031 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1001.583749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.583749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.183749 (E_RNA) where: Base-Base interactions energy: -591.773 where: short stacking energy: -263.983 Base-Backbone interact. energy: -1.824 local terms energy: -303.586133 where: bonds (distance) C4'-P energy: -54.940 bonds (distance) P-C4' energy: -62.590 flat angles C4'-P-C4' energy: -71.000 flat angles P-C4'-P energy: -46.767 tors. eta vs tors. theta energy: -68.289 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -900.871630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.871630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.071630 (E_RNA) where: Base-Base interactions energy: -560.187 where: short stacking energy: -251.317 Base-Backbone interact. energy: -0.306 local terms energy: -275.579393 where: bonds (distance) C4'-P energy: -55.514 bonds (distance) P-C4' energy: -59.772 flat angles C4'-P-C4' energy: -60.083 flat angles P-C4'-P energy: -43.549 tors. eta vs tors. theta energy: -56.661 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -807.727014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.727014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.727014 (E_RNA) where: Base-Base interactions energy: -533.540 where: short stacking energy: -253.595 Base-Backbone interact. energy: -0.947 local terms energy: -273.240740 where: bonds (distance) C4'-P energy: -57.390 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -63.635 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -68.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -908.629506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.629506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.829506 (E_RNA) where: Base-Base interactions energy: -527.424 where: short stacking energy: -209.559 Base-Backbone interact. energy: -1.995 local terms energy: -278.410107 where: bonds (distance) C4'-P energy: -53.496 bonds (distance) P-C4' energy: -68.501 flat angles C4'-P-C4' energy: -64.684 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -54.143 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -637.424011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.424011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.824011 (E_RNA) where: Base-Base interactions energy: -340.627 where: short stacking energy: -187.521 Base-Backbone interact. energy: -2.671 local terms energy: -236.525874 where: bonds (distance) C4'-P energy: -50.017 bonds (distance) P-C4' energy: -60.896 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -649.380121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.380121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.380121 (E_RNA) where: Base-Base interactions energy: -370.103 where: short stacking energy: -173.439 Base-Backbone interact. energy: -0.288 local terms energy: -224.989247 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -57.110 flat angles C4'-P-C4' energy: -56.641 flat angles P-C4'-P energy: -42.008 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -650.442444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.442444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.242444 (E_RNA) where: Base-Base interactions energy: -330.501 where: short stacking energy: -167.873 Base-Backbone interact. energy: -1.656 local terms energy: -257.084769 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -68.538 flat angles C4'-P-C4' energy: -64.200 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -725.492423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.492423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.892423 (E_RNA) where: Base-Base interactions energy: -390.920 where: short stacking energy: -168.604 Base-Backbone interact. energy: -0.614 local terms energy: -222.358388 where: bonds (distance) C4'-P energy: -58.747 bonds (distance) P-C4' energy: -55.397 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -27.620 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -492.991972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.991972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.391972 (E_RNA) where: Base-Base interactions energy: -273.098 where: short stacking energy: -131.980 Base-Backbone interact. energy: -1.446 local terms energy: -196.848514 where: bonds (distance) C4'-P energy: -57.553 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -12.604 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -573.216236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.216236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.416236 (E_RNA) where: Base-Base interactions energy: -291.087 where: short stacking energy: -117.063 Base-Backbone interact. energy: -0.070 local terms energy: -181.259682 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -16.519 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1008.580889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.580889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.380889 (E_RNA) where: Base-Base interactions energy: -609.093 where: short stacking energy: -259.859 Base-Backbone interact. energy: -1.476 local terms energy: -291.812100 where: bonds (distance) C4'-P energy: -61.351 bonds (distance) P-C4' energy: -56.432 flat angles C4'-P-C4' energy: -56.109 flat angles P-C4'-P energy: -46.170 tors. eta vs tors. theta energy: -71.750 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -917.719158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.719158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.119158 (E_RNA) where: Base-Base interactions energy: -552.852 where: short stacking energy: -253.885 Base-Backbone interact. energy: 0.428 local terms energy: -298.695445 where: bonds (distance) C4'-P energy: -62.934 bonds (distance) P-C4' energy: -61.168 flat angles C4'-P-C4' energy: -63.943 flat angles P-C4'-P energy: -52.802 tors. eta vs tors. theta energy: -57.849 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -968.864337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.864337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.264337 (E_RNA) where: Base-Base interactions energy: -597.893 where: short stacking energy: -237.503 Base-Backbone interact. energy: 0.240 local terms energy: -268.611824 where: bonds (distance) C4'-P energy: -54.562 bonds (distance) P-C4' energy: -60.105 flat angles C4'-P-C4' energy: -57.999 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -56.465 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -771.890914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.890914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.890914 (E_RNA) where: Base-Base interactions energy: -485.934 where: short stacking energy: -223.702 Base-Backbone interact. energy: 0.842 local terms energy: -286.798783 where: bonds (distance) C4'-P energy: -57.382 bonds (distance) P-C4' energy: -66.813 flat angles C4'-P-C4' energy: -65.649 flat angles P-C4'-P energy: -39.590 tors. eta vs tors. theta energy: -57.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -694.744126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.744126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.944126 (E_RNA) where: Base-Base interactions energy: -392.674 where: short stacking energy: -183.570 Base-Backbone interact. energy: 1.013 local terms energy: -247.283358 where: bonds (distance) C4'-P energy: -56.017 bonds (distance) P-C4' energy: -62.135 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -630.065341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.065341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.465341 (E_RNA) where: Base-Base interactions energy: -341.627 where: short stacking energy: -148.425 Base-Backbone interact. energy: -2.369 local terms energy: -210.468745 where: bonds (distance) C4'-P energy: -51.064 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -22.194 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -811.165547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.165547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.365547 (E_RNA) where: Base-Base interactions energy: -435.490 where: short stacking energy: -186.168 Base-Backbone interact. energy: -2.010 local terms energy: -254.865671 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -68.866 flat angles C4'-P-C4' energy: -58.175 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -585.414527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.414527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.214527 (E_RNA) where: Base-Base interactions energy: -296.292 where: short stacking energy: -144.199 Base-Backbone interact. energy: -0.619 local terms energy: -227.303616 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -60.958 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -659.704055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.704055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.304055 (E_RNA) where: Base-Base interactions energy: -369.401 where: short stacking energy: -141.576 Base-Backbone interact. energy: 0.029 local terms energy: -158.931766 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -13.889 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -419.831415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.831415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.631415 (E_RNA) where: Base-Base interactions energy: -208.849 where: short stacking energy: -116.646 Base-Backbone interact. energy: 1.727 local terms energy: -196.509440 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -55.434 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -18.013 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1001.373369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.373369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.373369 (E_RNA) where: Base-Base interactions energy: -601.446 where: short stacking energy: -253.877 Base-Backbone interact. energy: 0.969 local terms energy: -292.896775 where: bonds (distance) C4'-P energy: -60.663 bonds (distance) P-C4' energy: -59.853 flat angles C4'-P-C4' energy: -64.645 flat angles P-C4'-P energy: -44.968 tors. eta vs tors. theta energy: -62.767 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -955.373394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.373394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.373394 (E_RNA) where: Base-Base interactions energy: -559.930 where: short stacking energy: -234.563 Base-Backbone interact. energy: -0.342 local terms energy: -287.101508 where: bonds (distance) C4'-P energy: -60.742 bonds (distance) P-C4' energy: -53.586 flat angles C4'-P-C4' energy: -63.279 flat angles P-C4'-P energy: -44.639 tors. eta vs tors. theta energy: -64.855 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -874.016425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.016425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.016425 (E_RNA) where: Base-Base interactions energy: -523.748 where: short stacking energy: -264.053 Base-Backbone interact. energy: 1.766 local terms energy: -289.034750 where: bonds (distance) C4'-P energy: -60.412 bonds (distance) P-C4' energy: -65.001 flat angles C4'-P-C4' energy: -58.351 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -64.544 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -801.424492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.424492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.624492 (E_RNA) where: Base-Base interactions energy: -515.347 where: short stacking energy: -244.433 Base-Backbone interact. energy: 1.521 local terms energy: -285.798575 where: bonds (distance) C4'-P energy: -50.347 bonds (distance) P-C4' energy: -57.073 flat angles C4'-P-C4' energy: -68.234 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -70.292 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: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -750.581067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.581067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.181067 (E_RNA) where: Base-Base interactions energy: -430.555 where: short stacking energy: -205.921 Base-Backbone interact. energy: 0.393 local terms energy: -261.018912 where: bonds (distance) C4'-P energy: -55.494 bonds (distance) P-C4' energy: -56.414 flat angles C4'-P-C4' energy: -58.863 flat angles P-C4'-P energy: -43.110 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -856.643419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.643419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.043419 (E_RNA) where: Base-Base interactions energy: -457.577 where: short stacking energy: -211.389 Base-Backbone interact. energy: 2.983 local terms energy: -281.450157 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -61.928 flat angles C4'-P-C4' energy: -62.089 flat angles P-C4'-P energy: -46.655 tors. eta vs tors. theta energy: -60.453 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -630.690813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.690813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.890813 (E_RNA) where: Base-Base interactions energy: -331.077 where: short stacking energy: -168.792 Base-Backbone interact. energy: 0.871 local terms energy: -226.685232 where: bonds (distance) C4'-P energy: -59.148 bonds (distance) P-C4' energy: -62.220 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -768.102009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.102009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.502009 (E_RNA) where: Base-Base interactions energy: -416.544 where: short stacking energy: -176.429 Base-Backbone interact. energy: 1.619 local terms energy: -205.577897 where: bonds (distance) C4'-P energy: -56.281 bonds (distance) P-C4' energy: -56.000 flat angles C4'-P-C4' energy: -55.605 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -578.057779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.057779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.857779 (E_RNA) where: Base-Base interactions energy: -323.535 where: short stacking energy: -146.783 Base-Backbone interact. energy: 0.533 local terms energy: -193.856634 where: bonds (distance) C4'-P energy: -53.141 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -55.179 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -19.902 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -464.635051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.635051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.835051 (E_RNA) where: Base-Base interactions energy: -253.396 where: short stacking energy: -112.701 Base-Backbone interact. energy: -0.920 local terms energy: -181.518813 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -11.245 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1045.608779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.608779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.208779 (E_RNA) where: Base-Base interactions energy: -617.211 where: short stacking energy: -262.836 Base-Backbone interact. energy: -1.427 local terms energy: -313.570600 where: bonds (distance) C4'-P energy: -64.820 bonds (distance) P-C4' energy: -62.936 flat angles C4'-P-C4' energy: -61.970 flat angles P-C4'-P energy: -46.425 tors. eta vs tors. theta energy: -77.419 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -978.180470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.180470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.380470 (E_RNA) where: Base-Base interactions energy: -580.653 where: short stacking energy: -252.691 Base-Backbone interact. energy: -3.148 local terms energy: -284.579261 where: bonds (distance) C4'-P energy: -58.214 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -63.811 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -66.037 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -879.723117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.723117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.923117 (E_RNA) where: Base-Base interactions energy: -522.533 where: short stacking energy: -249.757 Base-Backbone interact. energy: -0.358 local terms energy: -292.032055 where: bonds (distance) C4'-P energy: -60.966 bonds (distance) P-C4' energy: -54.522 flat angles C4'-P-C4' energy: -69.432 flat angles P-C4'-P energy: -41.661 tors. eta vs tors. theta energy: -65.451 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -800.922807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.922807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.122807 (E_RNA) where: Base-Base interactions energy: -530.161 where: short stacking energy: -244.674 Base-Backbone interact. energy: 2.113 local terms energy: -271.075163 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -56.392 flat angles C4'-P-C4' energy: -60.452 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -65.233 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: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -891.274054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.274054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.674054 (E_RNA) where: Base-Base interactions energy: -493.773 where: short stacking energy: -220.555 Base-Backbone interact. energy: 0.092 local terms energy: -276.992734 where: bonds (distance) C4'-P energy: -57.931 bonds (distance) P-C4' energy: -59.237 flat angles C4'-P-C4' energy: -63.655 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -59.573 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -725.240759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.240759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.840759 (E_RNA) where: Base-Base interactions energy: -418.817 where: short stacking energy: -207.994 Base-Backbone interact. energy: -3.017 local terms energy: -244.006698 where: bonds (distance) C4'-P energy: -51.107 bonds (distance) P-C4' energy: -54.097 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -856.838881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.838881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.638881 (E_RNA) where: Base-Base interactions energy: -468.790 where: short stacking energy: -186.782 Base-Backbone interact. energy: -1.348 local terms energy: -244.500377 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -61.925 flat angles C4'-P-C4' energy: -60.382 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -618.900277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.900277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.500277 (E_RNA) where: Base-Base interactions energy: -307.570 where: short stacking energy: -151.294 Base-Backbone interact. energy: 1.327 local terms energy: -217.256675 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -50.371 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -560.470933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.470933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.270933 (E_RNA) where: Base-Base interactions energy: -310.613 where: short stacking energy: -150.482 Base-Backbone interact. energy: -1.677 local terms energy: -177.981701 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -18.947 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -450.887499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.887499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.087499 (E_RNA) where: Base-Base interactions energy: -239.397 where: short stacking energy: -119.239 Base-Backbone interact. energy: -0.481 local terms energy: -182.209364 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -58.365 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -14.323 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1088.657257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.657257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.257257 (E_RNA) where: Base-Base interactions energy: -654.896 where: short stacking energy: -267.883 Base-Backbone interact. energy: -1.874 local terms energy: -318.487394 where: bonds (distance) C4'-P energy: -64.613 bonds (distance) P-C4' energy: -70.312 flat angles C4'-P-C4' energy: -66.026 flat angles P-C4'-P energy: -45.294 tors. eta vs tors. theta energy: -72.242 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -994.854038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.854038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.654038 (E_RNA) where: Base-Base interactions energy: -601.739 where: short stacking energy: -256.883 Base-Backbone interact. energy: 1.097 local terms energy: -288.012804 where: bonds (distance) C4'-P energy: -57.574 bonds (distance) P-C4' energy: -60.883 flat angles C4'-P-C4' energy: -58.809 flat angles P-C4'-P energy: -42.121 tors. eta vs tors. theta energy: -68.625 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -918.785213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.785213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.985213 (E_RNA) where: Base-Base interactions energy: -560.742 where: short stacking energy: -269.123 Base-Backbone interact. energy: -0.463 local terms energy: -292.779700 where: bonds (distance) C4'-P energy: -52.986 bonds (distance) P-C4' energy: -61.591 flat angles C4'-P-C4' energy: -57.416 flat angles P-C4'-P energy: -48.376 tors. eta vs tors. theta energy: -72.411 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -944.747232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.747232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.547232 (E_RNA) where: Base-Base interactions energy: -557.138 where: short stacking energy: -236.216 Base-Backbone interact. energy: -0.447 local terms energy: -271.961662 where: bonds (distance) C4'-P energy: -49.974 bonds (distance) P-C4' energy: -56.037 flat angles C4'-P-C4' energy: -63.126 flat angles P-C4'-P energy: -40.629 tors. eta vs tors. theta energy: -62.195 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -760.220198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.220198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.220198 (E_RNA) where: Base-Base interactions energy: -485.964 where: short stacking energy: -238.892 Base-Backbone interact. energy: -2.567 local terms energy: -271.688996 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -55.833 flat angles C4'-P-C4' energy: -62.438 flat angles P-C4'-P energy: -42.979 tors. eta vs tors. theta energy: -60.564 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -946.355856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.355856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.955856 (E_RNA) where: Base-Base interactions energy: -533.389 where: short stacking energy: -213.768 Base-Backbone interact. energy: -1.404 local terms energy: -262.162402 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -54.052 flat angles C4'-P-C4' energy: -66.200 flat angles P-C4'-P energy: -44.488 tors. eta vs tors. theta energy: -54.578 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -631.920498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.920498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.520498 (E_RNA) where: Base-Base interactions energy: -337.333 where: short stacking energy: -146.026 Base-Backbone interact. energy: -2.231 local terms energy: -232.957023 where: bonds (distance) C4'-P energy: -60.167 bonds (distance) P-C4' energy: -57.387 flat angles C4'-P-C4' energy: -57.180 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -591.500476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.500476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.900476 (E_RNA) where: Base-Base interactions energy: -301.647 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.086 local terms energy: -223.166942 where: bonds (distance) C4'-P energy: -55.556 bonds (distance) P-C4' energy: -59.455 flat angles C4'-P-C4' energy: -52.101 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -612.861648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.861648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.861648 (E_RNA) where: Base-Base interactions energy: -314.046 where: short stacking energy: -141.345 Base-Backbone interact. energy: -1.669 local terms energy: -189.146585 where: bonds (distance) C4'-P energy: -54.119 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -25.224 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -451.630553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.630553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.230553 (E_RNA) where: Base-Base interactions energy: -232.937 where: short stacking energy: -108.175 Base-Backbone interact. energy: 1.955 local terms energy: -179.248404 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -10.614 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1086.862743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.862743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.262743 (E_RNA) where: Base-Base interactions energy: -653.652 where: short stacking energy: -261.913 Base-Backbone interact. energy: -0.019 local terms energy: -312.591015 where: bonds (distance) C4'-P energy: -60.270 bonds (distance) P-C4' energy: -67.428 flat angles C4'-P-C4' energy: -66.063 flat angles P-C4'-P energy: -48.624 tors. eta vs tors. theta energy: -70.206 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -985.491679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.491679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.491679 (E_RNA) where: Base-Base interactions energy: -594.647 where: short stacking energy: -268.229 Base-Backbone interact. energy: -0.888 local terms energy: -281.956707 where: bonds (distance) C4'-P energy: -56.358 bonds (distance) P-C4' energy: -55.685 flat angles C4'-P-C4' energy: -63.974 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -64.575 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -998.932336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.932336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.732336 (E_RNA) where: Base-Base interactions energy: -590.650 where: short stacking energy: -261.451 Base-Backbone interact. energy: -1.379 local terms energy: -291.703989 where: bonds (distance) C4'-P energy: -62.487 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -64.497 flat angles P-C4'-P energy: -47.985 tors. eta vs tors. theta energy: -70.150 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -860.007666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.007666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.007666 (E_RNA) where: Base-Base interactions energy: -523.799 where: short stacking energy: -235.002 Base-Backbone interact. energy: 1.564 local terms energy: -274.772878 where: bonds (distance) C4'-P energy: -53.455 bonds (distance) P-C4' energy: -68.537 flat angles C4'-P-C4' energy: -56.738 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -58.963 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -985.629600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.629600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.829600 (E_RNA) where: Base-Base interactions energy: -546.765 where: short stacking energy: -240.662 Base-Backbone interact. energy: -0.511 local terms energy: -283.553343 where: bonds (distance) C4'-P energy: -52.187 bonds (distance) P-C4' energy: -60.044 flat angles C4'-P-C4' energy: -58.146 flat angles P-C4'-P energy: -44.332 tors. eta vs tors. theta energy: -68.843 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -705.143727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.143727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.143727 (E_RNA) where: Base-Base interactions energy: -432.534 where: short stacking energy: -211.713 Base-Backbone interact. energy: -1.183 local terms energy: -271.426293 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -66.607 flat angles C4'-P-C4' energy: -63.889 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -62.183 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -618.672080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.672080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.072080 (E_RNA) where: Base-Base interactions energy: -343.460 where: short stacking energy: -156.901 Base-Backbone interact. energy: -1.145 local terms energy: -216.467352 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -55.592 flat angles C4'-P-C4' energy: -53.957 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -670.266681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.266681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.266681 (E_RNA) where: Base-Base interactions energy: -381.308 where: short stacking energy: -161.471 Base-Backbone interact. energy: -2.481 local terms energy: -223.478126 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -56.202 flat angles C4'-P-C4' energy: -66.959 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -22.175 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -722.531941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.531941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.531941 (E_RNA) where: Base-Base interactions energy: -397.458 where: short stacking energy: -161.883 Base-Backbone interact. energy: -1.829 local terms energy: -188.245273 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -28.820 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -471.368995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.368995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.568995 (E_RNA) where: Base-Base interactions energy: -220.575 where: short stacking energy: -124.160 Base-Backbone interact. energy: -1.667 local terms energy: -202.326753 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -57.196 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -13.588 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1097.049054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.049054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.249054 (E_RNA) where: Base-Base interactions energy: -654.769 where: short stacking energy: -284.472 Base-Backbone interact. energy: -1.379 local terms energy: -313.100773 where: bonds (distance) C4'-P energy: -62.585 bonds (distance) P-C4' energy: -62.689 flat angles C4'-P-C4' energy: -71.695 flat angles P-C4'-P energy: -44.146 tors. eta vs tors. theta energy: -71.986 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1057.773512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.773512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.373512 (E_RNA) where: Base-Base interactions energy: -618.400 where: short stacking energy: -255.953 Base-Backbone interact. energy: -1.280 local terms energy: -315.693598 where: bonds (distance) C4'-P energy: -66.743 bonds (distance) P-C4' energy: -62.714 flat angles C4'-P-C4' energy: -67.580 flat angles P-C4'-P energy: -44.873 tors. eta vs tors. theta energy: -73.783 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -995.826121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.826121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.026121 (E_RNA) where: Base-Base interactions energy: -601.439 where: short stacking energy: -249.572 Base-Backbone interact. energy: -0.668 local terms energy: -283.918896 where: bonds (distance) C4'-P energy: -55.180 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -67.926 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -65.485 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1015.539100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.539100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.939100 (E_RNA) where: Base-Base interactions energy: -591.776 where: short stacking energy: -241.131 Base-Backbone interact. energy: -1.443 local terms energy: -265.719914 where: bonds (distance) C4'-P energy: -59.207 bonds (distance) P-C4' energy: -57.573 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -73.408 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -828.144829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.144829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.344829 (E_RNA) where: Base-Base interactions energy: -502.752 where: short stacking energy: -217.151 Base-Backbone interact. energy: 1.025 local terms energy: -261.617829 where: bonds (distance) C4'-P energy: -49.040 bonds (distance) P-C4' energy: -58.600 flat angles C4'-P-C4' energy: -59.129 flat angles P-C4'-P energy: -46.799 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -658.164536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.164536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.764536 (E_RNA) where: Base-Base interactions energy: -421.380 where: short stacking energy: -183.275 Base-Backbone interact. energy: 2.366 local terms energy: -233.751428 where: bonds (distance) C4'-P energy: -62.866 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -38.235 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: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -654.459657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.459657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.059657 (E_RNA) where: Base-Base interactions energy: -386.405 where: short stacking energy: -178.676 Base-Backbone interact. energy: -1.061 local terms energy: -216.593387 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -60.010 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -827.431180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.431180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.231180 (E_RNA) where: Base-Base interactions energy: -441.395 where: short stacking energy: -195.891 Base-Backbone interact. energy: -0.183 local terms energy: -234.652463 where: bonds (distance) C4'-P energy: -52.326 bonds (distance) P-C4' energy: -57.016 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -662.568391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.568391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.568391 (E_RNA) where: Base-Base interactions energy: -386.969 where: short stacking energy: -185.196 Base-Backbone interact. energy: -2.016 local terms energy: -210.584337 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -495.886119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.886119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.086119 (E_RNA) where: Base-Base interactions energy: -264.027 where: short stacking energy: -124.431 Base-Backbone interact. energy: -1.207 local terms energy: -165.852446 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -52.053 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -8.270 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1158.472570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.472570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.472570 (E_RNA) where: Base-Base interactions energy: -692.273 where: short stacking energy: -298.722 Base-Backbone interact. energy: -1.297 local terms energy: -329.902749 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -63.564 flat angles C4'-P-C4' energy: -74.080 flat angles P-C4'-P energy: -51.683 tors. eta vs tors. theta energy: -87.156 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1066.191319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.191319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.791319 (E_RNA) where: Base-Base interactions energy: -663.290 where: short stacking energy: -281.269 Base-Backbone interact. energy: -1.984 local terms energy: -278.517382 where: bonds (distance) C4'-P energy: -61.438 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -62.637 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -70.961 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1032.504640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.504640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.104640 (E_RNA) where: Base-Base interactions energy: -599.339 where: short stacking energy: -244.356 Base-Backbone interact. energy: -1.424 local terms energy: -273.341599 where: bonds (distance) C4'-P energy: -56.421 bonds (distance) P-C4' energy: -66.327 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -40.975 tors. eta vs tors. theta energy: -61.035 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1013.192121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.192121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.192121 (E_RNA) where: Base-Base interactions energy: -608.263 where: short stacking energy: -251.882 Base-Backbone interact. energy: -3.840 local terms energy: -284.089269 where: bonds (distance) C4'-P energy: -51.061 bonds (distance) P-C4' energy: -61.574 flat angles C4'-P-C4' energy: -65.465 flat angles P-C4'-P energy: -45.337 tors. eta vs tors. theta energy: -60.654 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -823.155703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.155703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.355703 (E_RNA) where: Base-Base interactions energy: -492.722 where: short stacking energy: -209.942 Base-Backbone interact. energy: -0.708 local terms energy: -264.925701 where: bonds (distance) C4'-P energy: -59.040 bonds (distance) P-C4' energy: -55.980 flat angles C4'-P-C4' energy: -66.327 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -658.212831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.212831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.212831 (E_RNA) where: Base-Base interactions energy: -408.336 where: short stacking energy: -204.108 Base-Backbone interact. energy: -0.304 local terms energy: -249.572993 where: bonds (distance) C4'-P energy: -49.183 bonds (distance) P-C4' energy: -57.195 flat angles C4'-P-C4' energy: -63.886 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -823.876833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.876833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.476833 (E_RNA) where: Base-Base interactions energy: -442.150 where: short stacking energy: -185.917 Base-Backbone interact. energy: 2.997 local terms energy: -244.323480 where: bonds (distance) C4'-P energy: -59.235 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -59.084 flat angles P-C4'-P energy: -40.849 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -599.730785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.730785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.330785 (E_RNA) where: Base-Base interactions energy: -371.251 where: short stacking energy: -144.440 Base-Backbone interact. energy: -0.116 local terms energy: -177.964175 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -11.248 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -565.235906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.235906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.035906 (E_RNA) where: Base-Base interactions energy: -300.537 where: short stacking energy: -149.194 Base-Backbone interact. energy: -0.798 local terms energy: -202.700243 where: bonds (distance) C4'-P energy: -51.281 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -569.462303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.462303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.462303 (E_RNA) where: Base-Base interactions energy: -300.037 where: short stacking energy: -123.981 Base-Backbone interact. energy: 1.984 local terms energy: -208.409259 where: bonds (distance) C4'-P energy: -60.104 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -11.087 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1158.052486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.052486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.252486 (E_RNA) where: Base-Base interactions energy: -700.055 where: short stacking energy: -302.741 Base-Backbone interact. energy: -1.166 local terms energy: -320.031919 where: bonds (distance) C4'-P energy: -57.784 bonds (distance) P-C4' energy: -57.759 flat angles C4'-P-C4' energy: -71.815 flat angles P-C4'-P energy: -48.378 tors. eta vs tors. theta energy: -84.296 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1101.959067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.959067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.359067 (E_RNA) where: Base-Base interactions energy: -685.457 where: short stacking energy: -300.252 Base-Backbone interact. energy: -1.058 local terms energy: -294.844074 where: bonds (distance) C4'-P energy: -53.056 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -58.017 flat angles P-C4'-P energy: -49.958 tors. eta vs tors. theta energy: -78.319 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1026.005069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.005069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.605069 (E_RNA) where: Base-Base interactions energy: -601.298 where: short stacking energy: -247.320 Base-Backbone interact. energy: 0.365 local terms energy: -275.671648 where: bonds (distance) C4'-P energy: -53.182 bonds (distance) P-C4' energy: -58.954 flat angles C4'-P-C4' energy: -65.011 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -63.157 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1019.125531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.125531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.125531 (E_RNA) where: Base-Base interactions energy: -627.677 where: short stacking energy: -261.161 Base-Backbone interact. energy: 0.764 local terms energy: -275.211646 where: bonds (distance) C4'-P energy: -53.678 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -62.910 flat angles P-C4'-P energy: -44.466 tors. eta vs tors. theta energy: -63.923 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -818.181190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.181190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.381190 (E_RNA) where: Base-Base interactions energy: -498.388 where: short stacking energy: -238.354 Base-Backbone interact. energy: -0.193 local terms energy: -254.800536 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -62.469 flat angles C4'-P-C4' energy: -59.000 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -903.207894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.207894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.207894 (E_RNA) where: Base-Base interactions energy: -508.706 where: short stacking energy: -209.136 Base-Backbone interact. energy: 0.545 local terms energy: -233.046444 where: bonds (distance) C4'-P energy: -51.978 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -45.937 flat angles P-C4'-P energy: -42.465 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -651.181260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.181260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.381260 (E_RNA) where: Base-Base interactions energy: -412.092 where: short stacking energy: -180.772 Base-Backbone interact. energy: -0.280 local terms energy: -237.008876 where: bonds (distance) C4'-P energy: -50.129 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -69.362 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -557.684476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.684476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.084476 (E_RNA) where: Base-Base interactions energy: -277.943 where: short stacking energy: -144.413 Base-Backbone interact. energy: -0.703 local terms energy: -230.438535 where: bonds (distance) C4'-P energy: -56.229 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -51.057 flat angles P-C4'-P energy: -41.720 tors. eta vs tors. theta energy: -28.008 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -559.434551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.434551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.034551 (E_RNA) where: Base-Base interactions energy: -293.410 where: short stacking energy: -150.472 Base-Backbone interact. energy: -0.403 local terms energy: -206.221302 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -56.791 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -22.343 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -551.078050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.078050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.878050 (E_RNA) where: Base-Base interactions energy: -280.931 where: short stacking energy: -133.470 Base-Backbone interact. energy: 0.166 local terms energy: -209.113008 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -60.066 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -11.517 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1153.417190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.417190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.617190 (E_RNA) where: Base-Base interactions energy: -708.818 where: short stacking energy: -290.656 Base-Backbone interact. energy: -1.400 local terms energy: -306.399024 where: bonds (distance) C4'-P energy: -61.455 bonds (distance) P-C4' energy: -54.286 flat angles C4'-P-C4' energy: -67.835 flat angles P-C4'-P energy: -43.761 tors. eta vs tors. theta energy: -79.063 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1070.397916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.397916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.997916 (E_RNA) where: Base-Base interactions energy: -660.043 where: short stacking energy: -275.459 Base-Backbone interact. energy: -1.381 local terms energy: -286.573547 where: bonds (distance) C4'-P energy: -63.793 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -54.898 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -76.612 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1016.375512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.375512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.775512 (E_RNA) where: Base-Base interactions energy: -614.852 where: short stacking energy: -246.036 Base-Backbone interact. energy: -0.585 local terms energy: -289.337712 where: bonds (distance) C4'-P energy: -61.939 bonds (distance) P-C4' energy: -55.944 flat angles C4'-P-C4' energy: -71.182 flat angles P-C4'-P energy: -40.305 tors. eta vs tors. theta energy: -59.968 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1043.435428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.435428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.835428 (E_RNA) where: Base-Base interactions energy: -601.760 where: short stacking energy: -242.912 Base-Backbone interact. energy: 3.980 local terms energy: -280.054795 where: bonds (distance) C4'-P energy: -56.950 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -69.773 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -70.114 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -911.145116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.145116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.745116 (E_RNA) where: Base-Base interactions energy: -504.564 where: short stacking energy: -194.868 Base-Backbone interact. energy: -1.327 local terms energy: -246.854590 where: bonds (distance) C4'-P energy: -57.471 bonds (distance) P-C4' energy: -56.107 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -822.901336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.901336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.101336 (E_RNA) where: Base-Base interactions energy: -504.519 where: short stacking energy: -233.076 Base-Backbone interact. energy: -2.225 local terms energy: -251.357196 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -53.242 flat angles C4'-P-C4' energy: -60.310 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -62.908 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -622.257423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.257423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.257423 (E_RNA) where: Base-Base interactions energy: -375.843 where: short stacking energy: -190.699 Base-Backbone interact. energy: -2.360 local terms energy: -244.054489 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -56.548 flat angles C4'-P-C4' energy: -60.706 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -568.579582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.579582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.779582 (E_RNA) where: Base-Base interactions energy: -290.328 where: short stacking energy: -150.676 Base-Backbone interact. energy: -1.243 local terms energy: -212.208926 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -60.293 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -565.207425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.207425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.407425 (E_RNA) where: Base-Base interactions energy: -299.578 where: short stacking energy: -146.424 Base-Backbone interact. energy: -1.040 local terms energy: -199.789033 where: bonds (distance) C4'-P energy: -48.797 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -14.031 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -515.812845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.812845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.012845 (E_RNA) where: Base-Base interactions energy: -256.914 where: short stacking energy: -119.275 Base-Backbone interact. energy: 1.393 local terms energy: -195.492619 where: bonds (distance) C4'-P energy: -49.743 bonds (distance) P-C4' energy: -67.888 flat angles C4'-P-C4' energy: -48.688 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -4.950 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1173.412612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.412612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.212612 (E_RNA) where: Base-Base interactions energy: -734.747 where: short stacking energy: -296.985 Base-Backbone interact. energy: -0.582 local terms energy: -304.884016 where: bonds (distance) C4'-P energy: -50.825 bonds (distance) P-C4' energy: -64.226 flat angles C4'-P-C4' energy: -71.121 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -77.823 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1048.531085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.531085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.731085 (E_RNA) where: Base-Base interactions energy: -641.865 where: short stacking energy: -259.974 Base-Backbone interact. energy: -1.259 local terms energy: -295.607445 where: bonds (distance) C4'-P energy: -59.503 bonds (distance) P-C4' energy: -61.057 flat angles C4'-P-C4' energy: -66.068 flat angles P-C4'-P energy: -42.442 tors. eta vs tors. theta energy: -66.538 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1072.044601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.044601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.644601 (E_RNA) where: Base-Base interactions energy: -664.867 where: short stacking energy: -290.523 Base-Backbone interact. energy: -0.245 local terms energy: -284.532423 where: bonds (distance) C4'-P energy: -53.879 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -63.071 flat angles P-C4'-P energy: -46.295 tors. eta vs tors. theta energy: -73.700 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1079.712171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.712171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.112171 (E_RNA) where: Base-Base interactions energy: -628.062 where: short stacking energy: -260.470 Base-Backbone interact. energy: -0.622 local terms energy: -285.428170 where: bonds (distance) C4'-P energy: -55.662 bonds (distance) P-C4' energy: -54.069 flat angles C4'-P-C4' energy: -64.358 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -71.544 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -998.939053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.939053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.539053 (E_RNA) where: Base-Base interactions energy: -572.675 where: short stacking energy: -251.371 Base-Backbone interact. energy: 0.693 local terms energy: -268.557025 where: bonds (distance) C4'-P energy: -51.995 bonds (distance) P-C4' energy: -60.340 flat angles C4'-P-C4' energy: -57.617 flat angles P-C4'-P energy: -44.131 tors. eta vs tors. theta energy: -54.473 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -783.444139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.444139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.244139 (E_RNA) where: Base-Base interactions energy: -463.697 where: short stacking energy: -206.405 Base-Backbone interact. energy: 1.980 local terms energy: -242.527686 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -58.436 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -590.896548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.896548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.896548 (E_RNA) where: Base-Base interactions energy: -364.219 where: short stacking energy: -174.887 Base-Backbone interact. energy: -0.796 local terms energy: -225.881038 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -560.084554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.084554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.284554 (E_RNA) where: Base-Base interactions energy: -307.112 where: short stacking energy: -149.342 Base-Backbone interact. energy: -0.674 local terms energy: -187.498678 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -609.910056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.910056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.110056 (E_RNA) where: Base-Base interactions energy: -351.248 where: short stacking energy: -159.267 Base-Backbone interact. energy: -2.036 local terms energy: -191.825721 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -19.939 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -519.461540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.461540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.661540 (E_RNA) where: Base-Base interactions energy: -254.296 where: short stacking energy: -118.871 Base-Backbone interact. energy: -0.104 local terms energy: -200.261821 where: bonds (distance) C4'-P energy: -56.458 bonds (distance) P-C4' energy: -58.089 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -17.633 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1140.528201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.528201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.528201 (E_RNA) where: Base-Base interactions energy: -695.682 where: short stacking energy: -291.225 Base-Backbone interact. energy: -1.411 local terms energy: -308.434375 where: bonds (distance) C4'-P energy: -62.297 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -64.397 flat angles P-C4'-P energy: -42.239 tors. eta vs tors. theta energy: -88.178 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1060.302636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.302636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.302636 (E_RNA) where: Base-Base interactions energy: -648.905 where: short stacking energy: -270.425 Base-Backbone interact. energy: -1.694 local terms energy: -301.703302 where: bonds (distance) C4'-P energy: -59.081 bonds (distance) P-C4' energy: -55.365 flat angles C4'-P-C4' energy: -67.953 flat angles P-C4'-P energy: -45.651 tors. eta vs tors. theta energy: -73.653 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1098.682377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.682377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.882377 (E_RNA) where: Base-Base interactions energy: -640.709 where: short stacking energy: -279.550 Base-Backbone interact. energy: 0.269 local terms energy: -294.441763 where: bonds (distance) C4'-P energy: -56.294 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -65.369 flat angles P-C4'-P energy: -54.445 tors. eta vs tors. theta energy: -73.727 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1035.684862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.684862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.684862 (E_RNA) where: Base-Base interactions energy: -635.873 where: short stacking energy: -274.878 Base-Backbone interact. energy: 0.102 local terms energy: -282.913127 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -55.339 flat angles C4'-P-C4' energy: -63.235 flat angles P-C4'-P energy: -46.199 tors. eta vs tors. theta energy: -74.279 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -980.829252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.829252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.629252 (E_RNA) where: Base-Base interactions energy: -557.676 where: short stacking energy: -246.449 Base-Backbone interact. energy: -0.455 local terms energy: -262.497809 where: bonds (distance) C4'-P energy: -63.941 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -61.763 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -786.220562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.220562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.820562 (E_RNA) where: Base-Base interactions energy: -448.730 where: short stacking energy: -209.793 Base-Backbone interact. energy: -0.835 local terms energy: -250.256470 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -57.227 flat angles C4'-P-C4' energy: -59.174 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -54.065 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -624.825126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.825126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.025126 (E_RNA) where: Base-Base interactions energy: -321.409 where: short stacking energy: -166.922 Base-Backbone interact. energy: 0.647 local terms energy: -239.262995 where: bonds (distance) C4'-P energy: -57.322 bonds (distance) P-C4' energy: -57.476 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -562.112169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.112169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.112169 (E_RNA) where: Base-Base interactions energy: -347.161 where: short stacking energy: -177.531 Base-Backbone interact. energy: -1.673 local terms energy: -213.277991 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -39.851 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -559.501194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.501194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.701194 (E_RNA) where: Base-Base interactions energy: -297.158 where: short stacking energy: -153.574 Base-Backbone interact. energy: 1.955 local terms energy: -199.498830 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -16.866 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -599.742790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.742790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.342790 (E_RNA) where: Base-Base interactions energy: -308.975 where: short stacking energy: -127.978 Base-Backbone interact. energy: 0.887 local terms energy: -205.254761 where: bonds (distance) C4'-P energy: -59.944 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -12.344 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1143.714600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.714600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.714600 (E_RNA) where: Base-Base interactions energy: -696.506 where: short stacking energy: -286.689 Base-Backbone interact. energy: -1.733 local terms energy: -310.475759 where: bonds (distance) C4'-P energy: -56.829 bonds (distance) P-C4' energy: -59.529 flat angles C4'-P-C4' energy: -66.405 flat angles P-C4'-P energy: -45.916 tors. eta vs tors. theta energy: -81.796 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1165.160213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.160213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.760213 (E_RNA) where: Base-Base interactions energy: -690.840 where: short stacking energy: -302.673 Base-Backbone interact. energy: -0.979 local terms energy: -305.941062 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -60.857 flat angles C4'-P-C4' energy: -59.574 flat angles P-C4'-P energy: -48.399 tors. eta vs tors. theta energy: -82.874 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1018.967382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.967382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.967382 (E_RNA) where: Base-Base interactions energy: -638.427 where: short stacking energy: -259.334 Base-Backbone interact. energy: 1.553 local terms energy: -274.093858 where: bonds (distance) C4'-P energy: -57.492 bonds (distance) P-C4' energy: -65.984 flat angles C4'-P-C4' energy: -59.104 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -54.035 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1024.087789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.087789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.487789 (E_RNA) where: Base-Base interactions energy: -619.365 where: short stacking energy: -264.131 Base-Backbone interact. energy: -1.638 local terms energy: -282.485547 where: bonds (distance) C4'-P energy: -60.410 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -61.496 flat angles P-C4'-P energy: -42.800 tors. eta vs tors. theta energy: -65.356 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -994.541347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.541347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.941347 (E_RNA) where: Base-Base interactions energy: -573.137 where: short stacking energy: -254.090 Base-Backbone interact. energy: -1.057 local terms energy: -263.746652 where: bonds (distance) C4'-P energy: -54.308 bonds (distance) P-C4' energy: -55.268 flat angles C4'-P-C4' energy: -54.766 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -64.088 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -833.545783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.545783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.345783 (E_RNA) where: Base-Base interactions energy: -482.813 where: short stacking energy: -205.865 Base-Backbone interact. energy: -0.971 local terms energy: -252.562155 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -60.521 flat angles C4'-P-C4' energy: -56.627 flat angles P-C4'-P energy: -43.164 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -605.481025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.481025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.681025 (E_RNA) where: Base-Base interactions energy: -314.268 where: short stacking energy: -154.561 Base-Backbone interact. energy: -1.447 local terms energy: -224.965721 where: bonds (distance) C4'-P energy: -54.770 bonds (distance) P-C4' energy: -56.508 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -551.201467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.201467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.401467 (E_RNA) where: Base-Base interactions energy: -298.594 where: short stacking energy: -125.663 Base-Backbone interact. energy: -0.910 local terms energy: -186.897458 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -39.998 tors. eta vs tors. theta energy: -10.868 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -450.755486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.755486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.755486 (E_RNA) where: Base-Base interactions energy: -257.463 where: short stacking energy: -135.909 Base-Backbone interact. energy: -1.723 local terms energy: -191.569453 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -54.635 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -636.949835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.949835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.549835 (E_RNA) where: Base-Base interactions energy: -347.071 where: short stacking energy: -163.105 Base-Backbone interact. energy: -1.603 local terms energy: -201.875795 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1184.043049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.043049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.443049 (E_RNA) where: Base-Base interactions energy: -705.857 where: short stacking energy: -281.926 Base-Backbone interact. energy: -1.454 local terms energy: -302.132203 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -61.551 flat angles C4'-P-C4' energy: -67.455 flat angles P-C4'-P energy: -48.932 tors. eta vs tors. theta energy: -75.487 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1123.149367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.149367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.149367 (E_RNA) where: Base-Base interactions energy: -683.842 where: short stacking energy: -280.000 Base-Backbone interact. energy: 0.727 local terms energy: -305.035058 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -53.872 flat angles C4'-P-C4' energy: -74.956 flat angles P-C4'-P energy: -49.015 tors. eta vs tors. theta energy: -80.649 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1028.640247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.640247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.840247 (E_RNA) where: Base-Base interactions energy: -625.422 where: short stacking energy: -272.758 Base-Backbone interact. energy: -0.824 local terms energy: -292.594552 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -59.562 flat angles C4'-P-C4' energy: -66.953 flat angles P-C4'-P energy: -46.627 tors. eta vs tors. theta energy: -70.620 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1039.154099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.154099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.554099 (E_RNA) where: Base-Base interactions energy: -632.384 where: short stacking energy: -257.038 Base-Backbone interact. energy: -1.026 local terms energy: -285.144057 where: bonds (distance) C4'-P energy: -62.447 bonds (distance) P-C4' energy: -55.098 flat angles C4'-P-C4' energy: -54.551 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -76.115 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1034.905310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.905310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.105310 (E_RNA) where: Base-Base interactions energy: -620.505 where: short stacking energy: -249.625 Base-Backbone interact. energy: -1.020 local terms energy: -258.580853 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -53.951 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -68.407 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -769.060767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.060767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.860767 (E_RNA) where: Base-Base interactions energy: -443.841 where: short stacking energy: -192.143 Base-Backbone interact. energy: -1.675 local terms energy: -226.344779 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -623.565357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.565357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.565357 (E_RNA) where: Base-Base interactions energy: -326.213 where: short stacking energy: -178.161 Base-Backbone interact. energy: -0.931 local terms energy: -233.421702 where: bonds (distance) C4'-P energy: -57.197 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -44.304 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -568.587607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.587607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.387607 (E_RNA) where: Base-Base interactions energy: -306.009 where: short stacking energy: -157.416 Base-Backbone interact. energy: -1.681 local terms energy: -199.697715 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -21.316 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -650.421860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.421860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.021860 (E_RNA) where: Base-Base interactions energy: -351.522 where: short stacking energy: -183.166 Base-Backbone interact. energy: 2.346 local terms energy: -214.846335 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -46.786 flat angles C4'-P-C4' energy: -52.136 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -464.283778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.283778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.883778 (E_RNA) where: Base-Base interactions energy: -250.795 where: short stacking energy: -107.696 Base-Backbone interact. energy: -3.490 local terms energy: -186.598788 where: bonds (distance) C4'-P energy: -52.008 bonds (distance) P-C4' energy: -57.795 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -2.251 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1170.133783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.133783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.133783 (E_RNA) where: Base-Base interactions energy: -700.626 where: short stacking energy: -285.351 Base-Backbone interact. energy: -1.924 local terms energy: -296.583509 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -70.384 flat angles C4'-P-C4' energy: -62.435 flat angles P-C4'-P energy: -45.282 tors. eta vs tors. theta energy: -71.571 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1131.256259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.256259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.256259 (E_RNA) where: Base-Base interactions energy: -677.580 where: short stacking energy: -285.806 Base-Backbone interact. energy: -1.063 local terms energy: -317.613242 where: bonds (distance) C4'-P energy: -67.072 bonds (distance) P-C4' energy: -60.713 flat angles C4'-P-C4' energy: -63.801 flat angles P-C4'-P energy: -48.440 tors. eta vs tors. theta energy: -77.587 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1050.590280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.590280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.390280 (E_RNA) where: Base-Base interactions energy: -654.709 where: short stacking energy: -276.695 Base-Backbone interact. energy: -1.835 local terms energy: -278.846756 where: bonds (distance) C4'-P energy: -56.192 bonds (distance) P-C4' energy: -52.732 flat angles C4'-P-C4' energy: -66.178 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -70.760 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1065.842103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.842103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.442103 (E_RNA) where: Base-Base interactions energy: -622.437 where: short stacking energy: -241.249 Base-Backbone interact. energy: 0.576 local terms energy: -267.581248 where: bonds (distance) C4'-P energy: -54.506 bonds (distance) P-C4' energy: -57.830 flat angles C4'-P-C4' energy: -59.244 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -61.491 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1029.364422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.364422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.164422 (E_RNA) where: Base-Base interactions energy: -618.164 where: short stacking energy: -250.097 Base-Backbone interact. energy: -0.145 local terms energy: -295.855165 where: bonds (distance) C4'-P energy: -65.362 bonds (distance) P-C4' energy: -59.269 flat angles C4'-P-C4' energy: -69.500 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -62.303 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -774.004612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.004612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.204612 (E_RNA) where: Base-Base interactions energy: -426.815 where: short stacking energy: -200.242 Base-Backbone interact. energy: -0.923 local terms energy: -245.467165 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -56.592 flat angles C4'-P-C4' energy: -63.021 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -643.153757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.153757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.353757 (E_RNA) where: Base-Base interactions energy: -363.761 where: short stacking energy: -189.634 Base-Backbone interact. energy: -0.814 local terms energy: -213.778909 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -60.070 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -32.121 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -667.441908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.441908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.041908 (E_RNA) where: Base-Base interactions energy: -361.355 where: short stacking energy: -170.962 Base-Backbone interact. energy: -0.485 local terms energy: -219.201606 where: bonds (distance) C4'-P energy: -56.410 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -54.580 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -29.578 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -555.517029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.517029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.717029 (E_RNA) where: Base-Base interactions energy: -278.384 where: short stacking energy: -137.148 Base-Backbone interact. energy: 1.135 local terms energy: -213.467960 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -56.318 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -24.131 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -491.258935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.258935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.858935 (E_RNA) where: Base-Base interactions energy: -290.185 where: short stacking energy: -117.866 Base-Backbone interact. energy: -1.090 local terms energy: -167.583278 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: 5.146 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1183.492477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.492477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.692477 (E_RNA) where: Base-Base interactions energy: -704.961 where: short stacking energy: -284.123 Base-Backbone interact. energy: -1.932 local terms energy: -303.798994 where: bonds (distance) C4'-P energy: -62.737 bonds (distance) P-C4' energy: -59.743 flat angles C4'-P-C4' energy: -66.265 flat angles P-C4'-P energy: -42.732 tors. eta vs tors. theta energy: -72.322 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1129.426084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.426084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.626084 (E_RNA) where: Base-Base interactions energy: -691.928 where: short stacking energy: -285.158 Base-Backbone interact. energy: -0.967 local terms energy: -299.731458 where: bonds (distance) C4'-P energy: -62.310 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -65.972 flat angles P-C4'-P energy: -47.927 tors. eta vs tors. theta energy: -76.110 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1112.143356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.143356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.143356 (E_RNA) where: Base-Base interactions energy: -644.719 where: short stacking energy: -272.027 Base-Backbone interact. energy: 5.625 local terms energy: -293.048662 where: bonds (distance) C4'-P energy: -60.933 bonds (distance) P-C4' energy: -55.587 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -50.508 tors. eta vs tors. theta energy: -68.619 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -999.179157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.179157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.779157 (E_RNA) where: Base-Base interactions energy: -624.005 where: short stacking energy: -259.694 Base-Backbone interact. energy: -2.427 local terms energy: -259.347552 where: bonds (distance) C4'-P energy: -55.415 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -55.751 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -67.412 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -996.665673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.665673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.265673 (E_RNA) where: Base-Base interactions energy: -601.665 where: short stacking energy: -264.197 Base-Backbone interact. energy: -2.010 local terms energy: -279.590074 where: bonds (distance) C4'-P energy: -53.733 bonds (distance) P-C4' energy: -55.817 flat angles C4'-P-C4' energy: -63.252 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -71.885 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -804.811912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.811912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.011912 (E_RNA) where: Base-Base interactions energy: -470.487 where: short stacking energy: -221.667 Base-Backbone interact. energy: -1.255 local terms energy: -232.269912 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -63.083 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -760.437682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.437682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.837682 (E_RNA) where: Base-Base interactions energy: -433.746 where: short stacking energy: -205.601 Base-Backbone interact. energy: 0.791 local terms energy: -242.882150 where: bonds (distance) C4'-P energy: -52.887 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -52.450 flat angles P-C4'-P energy: -41.062 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -579.112268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.112268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.312268 (E_RNA) where: Base-Base interactions energy: -313.972 where: short stacking energy: -159.307 Base-Backbone interact. energy: 2.415 local terms energy: -202.755150 where: bonds (distance) C4'-P energy: -51.923 bonds (distance) P-C4' energy: -60.406 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -12.880 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -575.764395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.764395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.764395 (E_RNA) where: Base-Base interactions energy: -309.570 where: short stacking energy: -153.091 Base-Backbone interact. energy: -4.031 local terms energy: -190.162784 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -31.568 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -452.036462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.036462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.436462 (E_RNA) where: Base-Base interactions energy: -250.581 where: short stacking energy: -130.154 Base-Backbone interact. energy: -2.006 local terms energy: -168.849797 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -60.591 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -14.760 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1217.111058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.111058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.111058 (E_RNA) where: Base-Base interactions energy: -721.801 where: short stacking energy: -305.405 Base-Backbone interact. energy: -0.149 local terms energy: -324.161724 where: bonds (distance) C4'-P energy: -54.467 bonds (distance) P-C4' energy: -65.107 flat angles C4'-P-C4' energy: -72.881 flat angles P-C4'-P energy: -50.108 tors. eta vs tors. theta energy: -81.599 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1156.237093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.237093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.637093 (E_RNA) where: Base-Base interactions energy: -694.590 where: short stacking energy: -281.319 Base-Backbone interact. energy: 5.577 local terms energy: -274.624338 where: bonds (distance) C4'-P energy: -57.307 bonds (distance) P-C4' energy: -59.936 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -74.840 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1102.151537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.151537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.551537 (E_RNA) where: Base-Base interactions energy: -662.279 where: short stacking energy: -272.743 Base-Backbone interact. energy: -0.322 local terms energy: -309.950343 where: bonds (distance) C4'-P energy: -66.857 bonds (distance) P-C4' energy: -58.512 flat angles C4'-P-C4' energy: -60.528 flat angles P-C4'-P energy: -41.842 tors. eta vs tors. theta energy: -82.211 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -978.523353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.523353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.123353 (E_RNA) where: Base-Base interactions energy: -595.403 where: short stacking energy: -240.825 Base-Backbone interact. energy: -0.892 local terms energy: -268.828522 where: bonds (distance) C4'-P energy: -60.857 bonds (distance) P-C4' energy: -53.369 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -69.537 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -966.427586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.427586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.427586 (E_RNA) where: Base-Base interactions energy: -562.731 where: short stacking energy: -239.850 Base-Backbone interact. energy: -3.097 local terms energy: -283.599155 where: bonds (distance) C4'-P energy: -53.740 bonds (distance) P-C4' energy: -62.205 flat angles C4'-P-C4' energy: -65.293 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -69.515 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -853.969621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.969621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.969621 (E_RNA) where: Base-Base interactions energy: -495.150 where: short stacking energy: -225.725 Base-Backbone interact. energy: -1.652 local terms energy: -249.167247 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -55.115 flat angles C4'-P-C4' energy: -57.944 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -57.293 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -753.877999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.877999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.877999 (E_RNA) where: Base-Base interactions energy: -445.135 where: short stacking energy: -201.548 Base-Backbone interact. energy: 0.604 local terms energy: -228.347822 where: bonds (distance) C4'-P energy: -53.106 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -591.032929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.032929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.432929 (E_RNA) where: Base-Base interactions energy: -305.643 where: short stacking energy: -150.710 Base-Backbone interact. energy: 1.087 local terms energy: -219.876147 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -38.727 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -529.308583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.308583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.908583 (E_RNA) where: Base-Base interactions energy: -281.163 where: short stacking energy: -137.740 Base-Backbone interact. energy: -0.337 local terms energy: -179.408219 where: bonds (distance) C4'-P energy: -54.357 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -18.553 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -420.462262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.462262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.062262 (E_RNA) where: Base-Base interactions energy: -205.546 where: short stacking energy: -99.530 Base-Backbone interact. energy: -1.646 local terms energy: -180.870498 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -12.151 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1246.572363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.572363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.172363 (E_RNA) where: Base-Base interactions energy: -739.176 where: short stacking energy: -299.851 Base-Backbone interact. energy: -1.419 local terms energy: -320.576803 where: bonds (distance) C4'-P energy: -62.556 bonds (distance) P-C4' energy: -57.661 flat angles C4'-P-C4' energy: -67.669 flat angles P-C4'-P energy: -49.781 tors. eta vs tors. theta energy: -82.910 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1165.729270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.729270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.729270 (E_RNA) where: Base-Base interactions energy: -695.955 where: short stacking energy: -284.159 Base-Backbone interact. energy: 5.581 local terms energy: -286.355583 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -60.177 flat angles C4'-P-C4' energy: -61.298 flat angles P-C4'-P energy: -42.170 tors. eta vs tors. theta energy: -74.621 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1103.710920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.710920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.510920 (E_RNA) where: Base-Base interactions energy: -674.243 where: short stacking energy: -277.283 Base-Backbone interact. energy: -1.968 local terms energy: -294.300097 where: bonds (distance) C4'-P energy: -57.091 bonds (distance) P-C4' energy: -54.704 flat angles C4'-P-C4' energy: -59.071 flat angles P-C4'-P energy: -44.557 tors. eta vs tors. theta energy: -78.877 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -978.800424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.800424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.200424 (E_RNA) where: Base-Base interactions energy: -595.256 where: short stacking energy: -254.750 Base-Backbone interact. energy: 2.841 local terms energy: -283.785877 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -55.314 flat angles C4'-P-C4' energy: -61.748 flat angles P-C4'-P energy: -47.148 tors. eta vs tors. theta energy: -64.843 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -948.532277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.532277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.332277 (E_RNA) where: Base-Base interactions energy: -553.428 where: short stacking energy: -229.065 Base-Backbone interact. energy: -0.385 local terms energy: -279.518960 where: bonds (distance) C4'-P energy: -59.913 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -63.290 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -62.338 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -871.319433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.319433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.919433 (E_RNA) where: Base-Base interactions energy: -512.912 where: short stacking energy: -209.142 Base-Backbone interact. energy: -2.039 local terms energy: -242.967946 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -56.745 flat angles C4'-P-C4' energy: -59.081 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -730.731107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.731107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.531107 (E_RNA) where: Base-Base interactions energy: -405.192 where: short stacking energy: -184.591 Base-Backbone interact. energy: 1.980 local terms energy: -248.319246 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -57.674 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -40.986 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -683.120005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.120005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.520005 (E_RNA) where: Base-Base interactions energy: -388.224 where: short stacking energy: -185.627 Base-Backbone interact. energy: 0.072 local terms energy: -237.368898 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -56.046 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -41.758 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -579.970483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.970483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.170483 (E_RNA) where: Base-Base interactions energy: -293.133 where: short stacking energy: -151.265 Base-Backbone interact. energy: -0.124 local terms energy: -221.913632 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -58.838 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -387.500841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.500841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.300841 (E_RNA) where: Base-Base interactions energy: -175.246 where: short stacking energy: -99.199 Base-Backbone interact. energy: 2.127 local terms energy: -180.181968 where: bonds (distance) C4'-P energy: -57.241 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: 3.167 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1241.004309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.004309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.204309 (E_RNA) where: Base-Base interactions energy: -732.086 where: short stacking energy: -283.084 Base-Backbone interact. energy: 1.841 local terms energy: -319.959363 where: bonds (distance) C4'-P energy: -58.324 bonds (distance) P-C4' energy: -61.299 flat angles C4'-P-C4' energy: -65.777 flat angles P-C4'-P energy: -51.141 tors. eta vs tors. theta energy: -83.418 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1162.623422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.623422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.223422 (E_RNA) where: Base-Base interactions energy: -683.605 where: short stacking energy: -279.616 Base-Backbone interact. energy: 5.484 local terms energy: -299.101582 where: bonds (distance) C4'-P energy: -57.535 bonds (distance) P-C4' energy: -58.850 flat angles C4'-P-C4' energy: -63.100 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -80.728 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1073.268333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.268333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.468333 (E_RNA) where: Base-Base interactions energy: -674.300 where: short stacking energy: -277.059 Base-Backbone interact. energy: 0.482 local terms energy: -262.649771 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -52.875 flat angles C4'-P-C4' energy: -58.112 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -67.560 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -952.600449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.600449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.400449 (E_RNA) where: Base-Base interactions energy: -586.107 where: short stacking energy: -238.998 Base-Backbone interact. energy: -0.897 local terms energy: -259.396835 where: bonds (distance) C4'-P energy: -60.990 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -59.932 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -65.866 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -922.715275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.715275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.315275 (E_RNA) where: Base-Base interactions energy: -533.914 where: short stacking energy: -225.360 Base-Backbone interact. energy: 0.549 local terms energy: -266.950621 where: bonds (distance) C4'-P energy: -53.330 bonds (distance) P-C4' energy: -60.381 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -59.594 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -865.372524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.372524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.772524 (E_RNA) where: Base-Base interactions energy: -503.512 where: short stacking energy: -198.157 Base-Backbone interact. energy: -0.989 local terms energy: -240.271473 where: bonds (distance) C4'-P energy: -61.967 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -55.381 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -719.345526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.345526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.945526 (E_RNA) where: Base-Base interactions energy: -399.089 where: short stacking energy: -200.208 Base-Backbone interact. energy: -2.532 local terms energy: -231.324804 where: bonds (distance) C4'-P energy: -53.080 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -680.337872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.337872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.537872 (E_RNA) where: Base-Base interactions energy: -387.536 where: short stacking energy: -181.811 Base-Backbone interact. energy: -1.587 local terms energy: -226.414575 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -59.834 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -571.252131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.252131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.252131 (E_RNA) where: Base-Base interactions energy: -291.795 where: short stacking energy: -145.785 Base-Backbone interact. energy: -0.950 local terms energy: -215.507075 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -56.428 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -25.021 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -406.230673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.230673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.230673 (E_RNA) where: Base-Base interactions energy: -203.578 where: short stacking energy: -123.298 Base-Backbone interact. energy: -1.066 local terms energy: -165.587457 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -58.581 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -1.598 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1237.463557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.463557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.063557 (E_RNA) where: Base-Base interactions energy: -739.874 where: short stacking energy: -293.475 Base-Backbone interact. energy: 1.134 local terms energy: -313.323174 where: bonds (distance) C4'-P energy: -62.428 bonds (distance) P-C4' energy: -64.254 flat angles C4'-P-C4' energy: -59.812 flat angles P-C4'-P energy: -50.644 tors. eta vs tors. theta energy: -76.185 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1181.446342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.446342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.846342 (E_RNA) where: Base-Base interactions energy: -679.641 where: short stacking energy: -274.251 Base-Backbone interact. energy: -3.917 local terms energy: -305.288754 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -65.110 flat angles C4'-P-C4' energy: -62.286 flat angles P-C4'-P energy: -47.432 tors. eta vs tors. theta energy: -77.944 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1085.174905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.174905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.774905 (E_RNA) where: Base-Base interactions energy: -681.085 where: short stacking energy: -287.854 Base-Backbone interact. energy: -1.251 local terms energy: -280.439246 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -52.700 flat angles C4'-P-C4' energy: -63.786 flat angles P-C4'-P energy: -42.618 tors. eta vs tors. theta energy: -76.676 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -985.524138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.524138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.124138 (E_RNA) where: Base-Base interactions energy: -608.125 where: short stacking energy: -260.387 Base-Backbone interact. energy: -0.869 local terms energy: -272.130797 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -58.064 flat angles C4'-P-C4' energy: -63.828 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -67.027 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -967.479953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.479953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.479953 (E_RNA) where: Base-Base interactions energy: -579.302 where: short stacking energy: -251.736 Base-Backbone interact. energy: 3.565 local terms energy: -274.743855 where: bonds (distance) C4'-P energy: -58.339 bonds (distance) P-C4' energy: -57.890 flat angles C4'-P-C4' energy: -63.646 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -58.305 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -935.647299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.647299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.447299 (E_RNA) where: Base-Base interactions energy: -540.048 where: short stacking energy: -233.555 Base-Backbone interact. energy: -0.140 local terms energy: -280.259628 where: bonds (distance) C4'-P energy: -61.253 bonds (distance) P-C4' energy: -59.061 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -42.294 tors. eta vs tors. theta energy: -63.207 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -742.062142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.062142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.062142 (E_RNA) where: Base-Base interactions energy: -425.300 where: short stacking energy: -197.844 Base-Backbone interact. energy: 1.896 local terms energy: -237.658061 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -54.427 flat angles C4'-P-C4' energy: -56.446 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -616.884850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.884850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.084850 (E_RNA) where: Base-Base interactions energy: -322.189 where: short stacking energy: -163.837 Base-Backbone interact. energy: -1.193 local terms energy: -228.702611 where: bonds (distance) C4'-P energy: -62.611 bonds (distance) P-C4' energy: -55.343 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -41.822 tors. eta vs tors. theta energy: -23.489 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -550.560493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.560493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.360493 (E_RNA) where: Base-Base interactions energy: -288.815 where: short stacking energy: -156.762 Base-Backbone interact. energy: -1.290 local terms energy: -199.255963 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -19.581 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -405.602534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.602534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.602534 (E_RNA) where: Base-Base interactions energy: -198.545 where: short stacking energy: -123.001 Base-Backbone interact. energy: 0.602 local terms energy: -171.659790 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -8.949 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1251.600721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.600721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.000721 (E_RNA) where: Base-Base interactions energy: -747.619 where: short stacking energy: -293.659 Base-Backbone interact. energy: -1.355 local terms energy: -319.026334 where: bonds (distance) C4'-P energy: -57.182 bonds (distance) P-C4' energy: -65.038 flat angles C4'-P-C4' energy: -66.430 flat angles P-C4'-P energy: -55.214 tors. eta vs tors. theta energy: -75.162 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1180.193907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.193907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.193907 (E_RNA) where: Base-Base interactions energy: -682.053 where: short stacking energy: -273.340 Base-Backbone interact. energy: -0.272 local terms energy: -308.869481 where: bonds (distance) C4'-P energy: -62.961 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -71.211 flat angles P-C4'-P energy: -46.275 tors. eta vs tors. theta energy: -77.512 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1112.654042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.654042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.654042 (E_RNA) where: Base-Base interactions energy: -677.608 where: short stacking energy: -303.159 Base-Backbone interact. energy: 0.584 local terms energy: -300.629717 where: bonds (distance) C4'-P energy: -56.104 bonds (distance) P-C4' energy: -59.025 flat angles C4'-P-C4' energy: -63.088 flat angles P-C4'-P energy: -47.219 tors. eta vs tors. theta energy: -75.194 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -995.362842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.362842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.962842 (E_RNA) where: Base-Base interactions energy: -593.936 where: short stacking energy: -247.041 Base-Backbone interact. energy: -2.399 local terms energy: -276.627497 where: bonds (distance) C4'-P energy: -59.003 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -46.578 tors. eta vs tors. theta energy: -57.989 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -931.553898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.553898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.153898 (E_RNA) where: Base-Base interactions energy: -547.672 where: short stacking energy: -219.013 Base-Backbone interact. energy: -0.735 local terms energy: -269.746693 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -58.911 flat angles C4'-P-C4' energy: -65.069 flat angles P-C4'-P energy: -44.436 tors. eta vs tors. theta energy: -55.723 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -903.964090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.964090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.564090 (E_RNA) where: Base-Base interactions energy: -524.838 where: short stacking energy: -217.809 Base-Backbone interact. energy: -2.368 local terms energy: -254.358556 where: bonds (distance) C4'-P energy: -51.913 bonds (distance) P-C4' energy: -64.142 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -737.298403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.298403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.498403 (E_RNA) where: Base-Base interactions energy: -420.576 where: short stacking energy: -186.183 Base-Backbone interact. energy: 2.492 local terms energy: -227.414021 where: bonds (distance) C4'-P energy: -57.450 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -609.083275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.083275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.283275 (E_RNA) where: Base-Base interactions energy: -315.627 where: short stacking energy: -166.622 Base-Backbone interact. energy: -4.552 local terms energy: -224.103559 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -52.293 flat angles C4'-P-C4' energy: -61.104 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -534.921310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.921310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.121310 (E_RNA) where: Base-Base interactions energy: -254.463 where: short stacking energy: -126.868 Base-Backbone interact. energy: -1.159 local terms energy: -214.498893 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -62.862 flat angles P-C4'-P energy: -40.357 tors. eta vs tors. theta energy: -15.293 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -414.581272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.581272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.381272 (E_RNA) where: Base-Base interactions energy: -199.572 where: short stacking energy: -96.189 Base-Backbone interact. energy: -1.517 local terms energy: -170.292529 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1237.089930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.089930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.089930 (E_RNA) where: Base-Base interactions energy: -751.944 where: short stacking energy: -300.436 Base-Backbone interact. energy: -0.969 local terms energy: -295.177319 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -55.272 flat angles C4'-P-C4' energy: -66.036 flat angles P-C4'-P energy: -39.968 tors. eta vs tors. theta energy: -78.740 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1151.984645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.984645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.384645 (E_RNA) where: Base-Base interactions energy: -662.425 where: short stacking energy: -284.342 Base-Backbone interact. energy: -1.352 local terms energy: -295.607555 where: bonds (distance) C4'-P energy: -53.168 bonds (distance) P-C4' energy: -56.843 flat angles C4'-P-C4' energy: -66.570 flat angles P-C4'-P energy: -43.351 tors. eta vs tors. theta energy: -75.675 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1115.704621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.704621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.904621 (E_RNA) where: Base-Base interactions energy: -675.436 where: short stacking energy: -287.872 Base-Backbone interact. energy: -0.292 local terms energy: -303.177212 where: bonds (distance) C4'-P energy: -54.230 bonds (distance) P-C4' energy: -58.632 flat angles C4'-P-C4' energy: -66.645 flat angles P-C4'-P energy: -42.155 tors. eta vs tors. theta energy: -81.515 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1008.304908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.304908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.904908 (E_RNA) where: Base-Base interactions energy: -597.380 where: short stacking energy: -232.004 Base-Backbone interact. energy: -0.274 local terms energy: -288.250656 where: bonds (distance) C4'-P energy: -63.176 bonds (distance) P-C4' energy: -56.244 flat angles C4'-P-C4' energy: -67.311 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -69.280 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -959.184806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.184806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.184806 (E_RNA) where: Base-Base interactions energy: -582.377 where: short stacking energy: -231.923 Base-Backbone interact. energy: -1.676 local terms energy: -267.131160 where: bonds (distance) C4'-P energy: -60.330 bonds (distance) P-C4' energy: -58.822 flat angles C4'-P-C4' energy: -65.859 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -55.578 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -871.947479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.947479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.147479 (E_RNA) where: Base-Base interactions energy: -507.428 where: short stacking energy: -191.253 Base-Backbone interact. energy: -0.783 local terms energy: -244.937142 where: bonds (distance) C4'-P energy: -60.423 bonds (distance) P-C4' energy: -54.087 flat angles C4'-P-C4' energy: -55.473 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -749.773068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.773068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.173068 (E_RNA) where: Base-Base interactions energy: -438.372 where: short stacking energy: -194.610 Base-Backbone interact. energy: -2.580 local terms energy: -215.221177 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -55.829 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -582.133355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.133355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.933355 (E_RNA) where: Base-Base interactions energy: -302.419 where: short stacking energy: -149.054 Base-Backbone interact. energy: -3.393 local terms energy: -206.121200 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -57.990 flat angles C4'-P-C4' energy: -60.277 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -431.480424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.480424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.480424 (E_RNA) where: Base-Base interactions energy: -207.779 where: short stacking energy: -112.901 Base-Backbone interact. energy: -2.778 local terms energy: -184.922967 where: bonds (distance) C4'-P energy: -57.823 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -2.742 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -516.000268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.000268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.000268 (E_RNA) where: Base-Base interactions energy: -272.095 where: short stacking energy: -117.460 Base-Backbone interact. energy: 0.701 local terms energy: -181.607079 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -57.550 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -5.492 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1249.057703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.057703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.857703 (E_RNA) where: Base-Base interactions energy: -747.856 where: short stacking energy: -316.079 Base-Backbone interact. energy: 1.037 local terms energy: -315.038544 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -69.293 flat angles C4'-P-C4' energy: -68.466 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -88.778 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1147.502094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.502094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.502094 (E_RNA) where: Base-Base interactions energy: -707.065 where: short stacking energy: -304.807 Base-Backbone interact. energy: -0.722 local terms energy: -304.714993 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -63.138 flat angles C4'-P-C4' energy: -63.740 flat angles P-C4'-P energy: -45.496 tors. eta vs tors. theta energy: -81.235 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1161.695022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.695022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.895022 (E_RNA) where: Base-Base interactions energy: -673.387 where: short stacking energy: -273.151 Base-Backbone interact. energy: -0.499 local terms energy: -288.008830 where: bonds (distance) C4'-P energy: -55.508 bonds (distance) P-C4' energy: -55.776 flat angles C4'-P-C4' energy: -57.576 flat angles P-C4'-P energy: -46.551 tors. eta vs tors. theta energy: -72.597 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -994.498072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.498072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.098072 (E_RNA) where: Base-Base interactions energy: -601.089 where: short stacking energy: -251.413 Base-Backbone interact. energy: -1.757 local terms energy: -269.251652 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -57.012 flat angles C4'-P-C4' energy: -65.602 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -60.402 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -953.593465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.593465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.993465 (E_RNA) where: Base-Base interactions energy: -572.429 where: short stacking energy: -245.250 Base-Backbone interact. energy: -2.274 local terms energy: -267.290168 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -61.089 flat angles C4'-P-C4' energy: -62.177 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -70.676 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -860.549281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.549281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.749281 (E_RNA) where: Base-Base interactions energy: -488.975 where: short stacking energy: -211.544 Base-Backbone interact. energy: -2.823 local terms energy: -249.951603 where: bonds (distance) C4'-P energy: -50.933 bonds (distance) P-C4' energy: -55.509 flat angles C4'-P-C4' energy: -58.431 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -750.622957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.622957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.022957 (E_RNA) where: Base-Base interactions energy: -416.862 where: short stacking energy: -187.922 Base-Backbone interact. energy: -0.915 local terms energy: -239.246666 where: bonds (distance) C4'-P energy: -51.714 bonds (distance) P-C4' energy: -60.552 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -604.149169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.149169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.749169 (E_RNA) where: Base-Base interactions energy: -327.051 where: short stacking energy: -153.008 Base-Backbone interact. energy: -2.103 local terms energy: -188.595070 where: bonds (distance) C4'-P energy: -57.180 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -11.346 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -495.249349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.249349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.849349 (E_RNA) where: Base-Base interactions energy: -261.212 where: short stacking energy: -114.190 Base-Backbone interact. energy: 2.959 local terms energy: -186.596289 where: bonds (distance) C4'-P energy: -48.864 bonds (distance) P-C4' energy: -59.538 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -9.406 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -496.796186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.796186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.996186 (E_RNA) where: Base-Base interactions energy: -245.078 where: short stacking energy: -127.998 Base-Backbone interact. energy: -0.348 local terms energy: -186.570313 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -16.397 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1256.750172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.750172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.150172 (E_RNA) where: Base-Base interactions energy: -752.732 where: short stacking energy: -318.372 Base-Backbone interact. energy: -1.241 local terms energy: -310.177866 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -65.830 flat angles C4'-P-C4' energy: -68.177 flat angles P-C4'-P energy: -40.845 tors. eta vs tors. theta energy: -84.888 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1141.035000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.035000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.035000 (E_RNA) where: Base-Base interactions energy: -692.584 where: short stacking energy: -292.987 Base-Backbone interact. energy: -0.108 local terms energy: -313.343577 where: bonds (distance) C4'-P energy: -60.233 bonds (distance) P-C4' energy: -60.661 flat angles C4'-P-C4' energy: -66.957 flat angles P-C4'-P energy: -46.689 tors. eta vs tors. theta energy: -78.804 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1230.275203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.275203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.675203 (E_RNA) where: Base-Base interactions energy: -705.429 where: short stacking energy: -298.225 Base-Backbone interact. energy: -1.397 local terms energy: -321.848949 where: bonds (distance) C4'-P energy: -56.589 bonds (distance) P-C4' energy: -60.924 flat angles C4'-P-C4' energy: -71.253 flat angles P-C4'-P energy: -49.611 tors. eta vs tors. theta energy: -83.472 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1025.206326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.206326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.606326 (E_RNA) where: Base-Base interactions energy: -616.482 where: short stacking energy: -242.821 Base-Backbone interact. energy: -1.518 local terms energy: -286.606300 where: bonds (distance) C4'-P energy: -54.419 bonds (distance) P-C4' energy: -60.362 flat angles C4'-P-C4' energy: -61.854 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -69.725 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -923.558981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.558981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.158981 (E_RNA) where: Base-Base interactions energy: -556.801 where: short stacking energy: -235.906 Base-Backbone interact. energy: 2.834 local terms energy: -247.191419 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -61.515 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -68.942 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -843.641398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.641398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.241398 (E_RNA) where: Base-Base interactions energy: -489.345 where: short stacking energy: -192.975 Base-Backbone interact. energy: -0.781 local terms energy: -231.115536 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -64.397 flat angles P-C4'-P energy: -41.035 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -732.291121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.291121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.291121 (E_RNA) where: Base-Base interactions energy: -401.314 where: short stacking energy: -182.745 Base-Backbone interact. energy: -2.912 local terms energy: -220.064890 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -674.361080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.361080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.961080 (E_RNA) where: Base-Base interactions energy: -373.869 where: short stacking energy: -156.329 Base-Backbone interact. energy: 0.996 local terms energy: -215.087496 where: bonds (distance) C4'-P energy: -56.404 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -31.723 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -547.259940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.259940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.059940 (E_RNA) where: Base-Base interactions energy: -269.455 where: short stacking energy: -139.254 Base-Backbone interact. energy: -0.364 local terms energy: -216.241568 where: bonds (distance) C4'-P energy: -61.565 bonds (distance) P-C4' energy: -56.008 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -510.141542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.141542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.941542 (E_RNA) where: Base-Base interactions energy: -285.497 where: short stacking energy: -123.396 Base-Backbone interact. energy: 1.740 local terms energy: -156.184689 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -6.083 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1266.864329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.864329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.464329 (E_RNA) where: Base-Base interactions energy: -741.039 where: short stacking energy: -299.868 Base-Backbone interact. energy: 0.931 local terms energy: -332.356277 where: bonds (distance) C4'-P energy: -63.688 bonds (distance) P-C4' energy: -62.279 flat angles C4'-P-C4' energy: -73.536 flat angles P-C4'-P energy: -50.449 tors. eta vs tors. theta energy: -82.404 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1228.737736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.737736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.137736 (E_RNA) where: Base-Base interactions energy: -707.012 where: short stacking energy: -299.686 Base-Backbone interact. energy: -1.295 local terms energy: -318.830936 where: bonds (distance) C4'-P energy: -61.142 bonds (distance) P-C4' energy: -62.523 flat angles C4'-P-C4' energy: -58.989 flat angles P-C4'-P energy: -47.267 tors. eta vs tors. theta energy: -88.909 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1136.534223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.534223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.134223 (E_RNA) where: Base-Base interactions energy: -698.869 where: short stacking energy: -297.891 Base-Backbone interact. energy: -0.044 local terms energy: -306.220973 where: bonds (distance) C4'-P energy: -56.039 bonds (distance) P-C4' energy: -60.152 flat angles C4'-P-C4' energy: -64.348 flat angles P-C4'-P energy: -45.424 tors. eta vs tors. theta energy: -80.257 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1017.991161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.991161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.591161 (E_RNA) where: Base-Base interactions energy: -618.952 where: short stacking energy: -278.374 Base-Backbone interact. energy: -1.225 local terms energy: -275.413856 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -60.551 flat angles C4'-P-C4' energy: -60.267 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -74.322 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -942.251692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.251692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.451692 (E_RNA) where: Base-Base interactions energy: -560.745 where: short stacking energy: -240.126 Base-Backbone interact. energy: -0.193 local terms energy: -271.514266 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -62.796 flat angles C4'-P-C4' energy: -62.962 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -57.702 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -844.093627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.093627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.693627 (E_RNA) where: Base-Base interactions energy: -472.906 where: short stacking energy: -209.325 Base-Backbone interact. energy: -1.107 local terms energy: -247.680798 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -63.664 flat angles C4'-P-C4' energy: -55.285 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -767.467651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.467651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.267651 (E_RNA) where: Base-Base interactions energy: -431.612 where: short stacking energy: -202.931 Base-Backbone interact. energy: -1.839 local terms energy: -209.816345 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -54.114 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -670.234930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.234930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.834930 (E_RNA) where: Base-Base interactions energy: -358.978 where: short stacking energy: -168.540 Base-Backbone interact. energy: -1.779 local terms energy: -223.078597 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -52.495 flat angles C4'-P-C4' energy: -69.124 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -542.313482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.313482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.313482 (E_RNA) where: Base-Base interactions energy: -277.014 where: short stacking energy: -139.048 Base-Backbone interact. energy: -0.026 local terms energy: -202.273158 where: bonds (distance) C4'-P energy: -59.917 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -14.517 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -482.168433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.168433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.568433 (E_RNA) where: Base-Base interactions energy: -251.059 where: short stacking energy: -119.688 Base-Backbone interact. energy: -1.947 local terms energy: -162.562464 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -57.614 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -9.966 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1265.637895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.637895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.637895 (E_RNA) where: Base-Base interactions energy: -755.962 where: short stacking energy: -320.851 Base-Backbone interact. energy: -2.582 local terms energy: -309.093369 where: bonds (distance) C4'-P energy: -52.569 bonds (distance) P-C4' energy: -60.337 flat angles C4'-P-C4' energy: -69.921 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -88.886 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1249.343375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.343375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.743375 (E_RNA) where: Base-Base interactions energy: -727.573 where: short stacking energy: -297.400 Base-Backbone interact. energy: -0.792 local terms energy: -328.378772 where: bonds (distance) C4'-P energy: -62.741 bonds (distance) P-C4' energy: -64.802 flat angles C4'-P-C4' energy: -75.400 flat angles P-C4'-P energy: -44.793 tors. eta vs tors. theta energy: -80.642 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1127.839353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.839353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.439353 (E_RNA) where: Base-Base interactions energy: -688.291 where: short stacking energy: -274.056 Base-Backbone interact. energy: 0.714 local terms energy: -308.862502 where: bonds (distance) C4'-P energy: -59.131 bonds (distance) P-C4' energy: -58.767 flat angles C4'-P-C4' energy: -66.204 flat angles P-C4'-P energy: -49.356 tors. eta vs tors. theta energy: -75.404 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1017.995985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.995985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.395985 (E_RNA) where: Base-Base interactions energy: -605.970 where: short stacking energy: -257.278 Base-Backbone interact. energy: -0.607 local terms energy: -290.818672 where: bonds (distance) C4'-P energy: -57.683 bonds (distance) P-C4' energy: -59.260 flat angles C4'-P-C4' energy: -63.602 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -69.292 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -912.442439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.442439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.642439 (E_RNA) where: Base-Base interactions energy: -530.289 where: short stacking energy: -225.305 Base-Backbone interact. energy: -0.233 local terms energy: -263.120479 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -58.273 flat angles C4'-P-C4' energy: -60.547 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -59.266 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -869.366091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.366091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.566091 (E_RNA) where: Base-Base interactions energy: -504.971 where: short stacking energy: -224.122 Base-Backbone interact. energy: -0.983 local terms energy: -244.612171 where: bonds (distance) C4'-P energy: -50.783 bonds (distance) P-C4' energy: -53.530 flat angles C4'-P-C4' energy: -54.017 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -55.069 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -808.892608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.892608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.492608 (E_RNA) where: Base-Base interactions energy: -459.567 where: short stacking energy: -181.728 Base-Backbone interact. energy: 0.129 local terms energy: -227.054113 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -59.341 flat angles C4'-P-C4' energy: -52.732 flat angles P-C4'-P energy: -36.517 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -650.023914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.023914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.623914 (E_RNA) where: Base-Base interactions energy: -346.415 where: short stacking energy: -149.837 Base-Backbone interact. energy: -0.746 local terms energy: -216.463159 where: bonds (distance) C4'-P energy: -52.573 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -57.628 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -28.245 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -575.969368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.969368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.769368 (E_RNA) where: Base-Base interactions energy: -306.580 where: short stacking energy: -150.569 Base-Backbone interact. energy: -0.323 local terms energy: -207.866544 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -525.347986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.347986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.947986 (E_RNA) where: Base-Base interactions energy: -256.426 where: short stacking energy: -113.025 Base-Backbone interact. energy: 4.521 local terms energy: -187.043340 where: bonds (distance) C4'-P energy: -52.504 bonds (distance) P-C4' energy: -54.558 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -15.704 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1296.795799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.795799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.795799 (E_RNA) where: Base-Base interactions energy: -762.037 where: short stacking energy: -327.323 Base-Backbone interact. energy: -1.390 local terms energy: -335.368343 where: bonds (distance) C4'-P energy: -54.977 bonds (distance) P-C4' energy: -60.958 flat angles C4'-P-C4' energy: -76.293 flat angles P-C4'-P energy: -48.686 tors. eta vs tors. theta energy: -94.455 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1280.529245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.529245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.929245 (E_RNA) where: Base-Base interactions energy: -769.116 where: short stacking energy: -315.985 Base-Backbone interact. energy: -0.415 local terms energy: -309.398496 where: bonds (distance) C4'-P energy: -55.705 bonds (distance) P-C4' energy: -57.153 flat angles C4'-P-C4' energy: -63.631 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -95.060 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1140.624828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.624828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.624828 (E_RNA) where: Base-Base interactions energy: -693.896 where: short stacking energy: -291.263 Base-Backbone interact. energy: 2.134 local terms energy: -313.863158 where: bonds (distance) C4'-P energy: -58.937 bonds (distance) P-C4' energy: -58.055 flat angles C4'-P-C4' energy: -71.777 flat angles P-C4'-P energy: -45.046 tors. eta vs tors. theta energy: -80.048 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1011.045858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.045858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.845858 (E_RNA) where: Base-Base interactions energy: -599.635 where: short stacking energy: -237.133 Base-Backbone interact. energy: 0.301 local terms energy: -296.511464 where: bonds (distance) C4'-P energy: -59.263 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -70.675 flat angles P-C4'-P energy: -46.574 tors. eta vs tors. theta energy: -70.176 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -940.693451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.693451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.693451 (E_RNA) where: Base-Base interactions energy: -571.620 where: short stacking energy: -249.562 Base-Backbone interact. energy: -0.147 local terms energy: -260.926168 where: bonds (distance) C4'-P energy: -52.420 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -61.971 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -60.451 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -889.681329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.681329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.081329 (E_RNA) where: Base-Base interactions energy: -533.320 where: short stacking energy: -228.373 Base-Backbone interact. energy: 1.348 local terms energy: -237.108873 where: bonds (distance) C4'-P energy: -48.666 bonds (distance) P-C4' energy: -65.662 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -53.115 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -840.158411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.158411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.358411 (E_RNA) where: Base-Base interactions energy: -488.560 where: short stacking energy: -198.460 Base-Backbone interact. energy: -1.627 local terms energy: -231.171273 where: bonds (distance) C4'-P energy: -56.910 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -719.555871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.555871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.155871 (E_RNA) where: Base-Base interactions energy: -413.672 where: short stacking energy: -180.352 Base-Backbone interact. energy: -0.972 local terms energy: -191.512208 where: bonds (distance) C4'-P energy: -56.326 bonds (distance) P-C4' energy: -54.943 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -560.880428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.880428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.880428 (E_RNA) where: Base-Base interactions energy: -316.237 where: short stacking energy: -153.365 Base-Backbone interact. energy: -0.862 local terms energy: -180.781423 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -21.027 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -616.291623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.291623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.291623 (E_RNA) where: Base-Base interactions energy: -345.567 where: short stacking energy: -155.241 Base-Backbone interact. energy: 5.398 local terms energy: -177.122373 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -20.742 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1311.108413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.108413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.508413 (E_RNA) where: Base-Base interactions energy: -781.857 where: short stacking energy: -328.246 Base-Backbone interact. energy: -0.533 local terms energy: -327.117834 where: bonds (distance) C4'-P energy: -59.940 bonds (distance) P-C4' energy: -64.110 flat angles C4'-P-C4' energy: -73.153 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -92.324 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1264.729823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.729823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.929823 (E_RNA) where: Base-Base interactions energy: -724.412 where: short stacking energy: -308.773 Base-Backbone interact. energy: -1.178 local terms energy: -339.340246 where: bonds (distance) C4'-P energy: -58.430 bonds (distance) P-C4' energy: -62.785 flat angles C4'-P-C4' energy: -70.210 flat angles P-C4'-P energy: -53.985 tors. eta vs tors. theta energy: -93.930 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1136.423821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.423821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.623821 (E_RNA) where: Base-Base interactions energy: -687.469 where: short stacking energy: -283.098 Base-Backbone interact. energy: -0.236 local terms energy: -311.918374 where: bonds (distance) C4'-P energy: -56.982 bonds (distance) P-C4' energy: -64.585 flat angles C4'-P-C4' energy: -67.331 flat angles P-C4'-P energy: -45.583 tors. eta vs tors. theta energy: -77.438 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1014.820515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.820515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.020515 (E_RNA) where: Base-Base interactions energy: -608.768 where: short stacking energy: -268.523 Base-Backbone interact. energy: -2.302 local terms energy: -284.950676 where: bonds (distance) C4'-P energy: -65.309 bonds (distance) P-C4' energy: -57.955 flat angles C4'-P-C4' energy: -59.034 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -70.746 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -941.621685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.621685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.221685 (E_RNA) where: Base-Base interactions energy: -550.788 where: short stacking energy: -222.747 Base-Backbone interact. energy: 0.721 local terms energy: -278.154203 where: bonds (distance) C4'-P energy: -58.410 bonds (distance) P-C4' energy: -67.555 flat angles C4'-P-C4' energy: -55.313 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -66.210 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -897.825163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.825163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.225163 (E_RNA) where: Base-Base interactions energy: -525.603 where: short stacking energy: -231.786 Base-Backbone interact. energy: -0.763 local terms energy: -250.858879 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -65.090 flat angles C4'-P-C4' energy: -59.747 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -845.860215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.860215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.060215 (E_RNA) where: Base-Base interactions energy: -470.109 where: short stacking energy: -191.097 Base-Backbone interact. energy: -1.600 local terms energy: -228.351771 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -57.664 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -775.370792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.370792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.770792 (E_RNA) where: Base-Base interactions energy: -420.029 where: short stacking energy: -174.803 Base-Backbone interact. energy: -1.091 local terms energy: -215.651627 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -65.716 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -685.271853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.271853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.471853 (E_RNA) where: Base-Base interactions energy: -359.708 where: short stacking energy: -139.708 Base-Backbone interact. energy: 0.148 local terms energy: -206.911978 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -53.368 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -563.708297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.708297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.108297 (E_RNA) where: Base-Base interactions energy: -296.634 where: short stacking energy: -129.861 Base-Backbone interact. energy: 0.635 local terms energy: -183.109405 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -12.067 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1313.938225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.938225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.338225 (E_RNA) where: Base-Base interactions energy: -783.855 where: short stacking energy: -315.809 Base-Backbone interact. energy: 0.608 local terms energy: -329.091130 where: bonds (distance) C4'-P energy: -60.993 bonds (distance) P-C4' energy: -61.043 flat angles C4'-P-C4' energy: -71.524 flat angles P-C4'-P energy: -46.286 tors. eta vs tors. theta energy: -89.246 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1265.841788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.841788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.841788 (E_RNA) where: Base-Base interactions energy: -733.435 where: short stacking energy: -303.895 Base-Backbone interact. energy: -1.127 local terms energy: -333.280277 where: bonds (distance) C4'-P energy: -61.852 bonds (distance) P-C4' energy: -58.151 flat angles C4'-P-C4' energy: -71.946 flat angles P-C4'-P energy: -51.061 tors. eta vs tors. theta energy: -90.271 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1142.593914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.593914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.393914 (E_RNA) where: Base-Base interactions energy: -699.233 where: short stacking energy: -299.325 Base-Backbone interact. energy: -2.426 local terms energy: -307.734322 where: bonds (distance) C4'-P energy: -56.820 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -66.872 flat angles P-C4'-P energy: -46.667 tors. eta vs tors. theta energy: -87.378 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1036.008328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.008328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.608328 (E_RNA) where: Base-Base interactions energy: -637.234 where: short stacking energy: -254.462 Base-Backbone interact. energy: -1.548 local terms energy: -274.826799 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -55.608 flat angles C4'-P-C4' energy: -65.940 flat angles P-C4'-P energy: -37.535 tors. eta vs tors. theta energy: -69.677 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -953.014870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.014870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.014870 (E_RNA) where: Base-Base interactions energy: -548.147 where: short stacking energy: -223.895 Base-Backbone interact. energy: -2.162 local terms energy: -285.706028 where: bonds (distance) C4'-P energy: -65.628 bonds (distance) P-C4' energy: -59.355 flat angles C4'-P-C4' energy: -59.720 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -59.086 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -910.216900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.216900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.416900 (E_RNA) where: Base-Base interactions energy: -531.963 where: short stacking energy: -235.390 Base-Backbone interact. energy: 0.402 local terms energy: -259.855325 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -56.445 flat angles C4'-P-C4' energy: -63.014 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -65.622 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -920.128052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.128052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.528052 (E_RNA) where: Base-Base interactions energy: -499.936 where: short stacking energy: -191.794 Base-Backbone interact. energy: -0.109 local terms energy: -245.482428 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -64.548 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -787.215991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.215991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.415991 (E_RNA) where: Base-Base interactions energy: -426.402 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.633 local terms energy: -223.380959 where: bonds (distance) C4'-P energy: -62.613 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -27.629 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -715.256975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.256975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.856975 (E_RNA) where: Base-Base interactions energy: -382.201 where: short stacking energy: -168.917 Base-Backbone interact. energy: -1.618 local terms energy: -209.037753 where: bonds (distance) C4'-P energy: -53.625 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -52.672 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -612.323316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.323316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.323316 (E_RNA) where: Base-Base interactions energy: -340.248 where: short stacking energy: -153.615 Base-Backbone interact. energy: -0.942 local terms energy: -190.133243 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -31.974 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1313.003699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.003699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.203699 (E_RNA) where: Base-Base interactions energy: -790.945 where: short stacking energy: -312.872 Base-Backbone interact. energy: -1.719 local terms energy: -320.540245 where: bonds (distance) C4'-P energy: -61.304 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -65.968 flat angles P-C4'-P energy: -50.534 tors. eta vs tors. theta energy: -87.797 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1257.386751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.386751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.786751 (E_RNA) where: Base-Base interactions energy: -741.325 where: short stacking energy: -305.401 Base-Backbone interact. energy: -0.417 local terms energy: -314.044468 where: bonds (distance) C4'-P energy: -57.569 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -62.096 flat angles P-C4'-P energy: -56.719 tors. eta vs tors. theta energy: -81.117 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1132.012327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.012327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.812327 (E_RNA) where: Base-Base interactions energy: -698.075 where: short stacking energy: -299.981 Base-Backbone interact. energy: -1.396 local terms energy: -299.341045 where: bonds (distance) C4'-P energy: -55.375 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -67.626 flat angles P-C4'-P energy: -42.865 tors. eta vs tors. theta energy: -79.390 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1046.783008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.783008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.183008 (E_RNA) where: Base-Base interactions energy: -654.022 where: short stacking energy: -278.406 Base-Backbone interact. energy: -0.673 local terms energy: -271.488209 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -42.577 tors. eta vs tors. theta energy: -78.174 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -979.743750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.743750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.343750 (E_RNA) where: Base-Base interactions energy: -587.676 where: short stacking energy: -246.166 Base-Backbone interact. energy: -0.709 local terms energy: -268.959398 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -60.279 flat angles C4'-P-C4' energy: -60.136 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -59.774 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -886.779050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.779050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.179050 (E_RNA) where: Base-Base interactions energy: -500.207 where: short stacking energy: -210.570 Base-Backbone interact. energy: -1.596 local terms energy: -264.375484 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -63.029 flat angles P-C4'-P energy: -42.169 tors. eta vs tors. theta energy: -57.183 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -957.785701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.785701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.985701 (E_RNA) where: Base-Base interactions energy: -530.255 where: short stacking energy: -220.403 Base-Backbone interact. energy: -0.005 local terms energy: -245.725509 where: bonds (distance) C4'-P energy: -56.975 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -43.383 tors. eta vs tors. theta energy: -54.369 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -790.883286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.883286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.883286 (E_RNA) where: Base-Base interactions energy: -440.448 where: short stacking energy: -178.728 Base-Backbone interact. energy: -1.761 local terms energy: -213.674832 where: bonds (distance) C4'-P energy: -54.577 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -747.846251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.846251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.446251 (E_RNA) where: Base-Base interactions energy: -421.960 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.124 local terms energy: -203.362023 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -641.596840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.596840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.396840 (E_RNA) where: Base-Base interactions energy: -361.028 where: short stacking energy: -153.902 Base-Backbone interact. energy: -1.813 local terms energy: -199.556065 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -58.581 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1289.120961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.120961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.520961 (E_RNA) where: Base-Base interactions energy: -762.981 where: short stacking energy: -319.540 Base-Backbone interact. energy: -1.919 local terms energy: -322.620867 where: bonds (distance) C4'-P energy: -63.743 bonds (distance) P-C4' energy: -60.688 flat angles C4'-P-C4' energy: -72.122 flat angles P-C4'-P energy: -45.152 tors. eta vs tors. theta energy: -80.916 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1260.119304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.119304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.919304 (E_RNA) where: Base-Base interactions energy: -752.231 where: short stacking energy: -317.815 Base-Backbone interact. energy: 1.247 local terms energy: -312.934771 where: bonds (distance) C4'-P energy: -49.375 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -76.662 flat angles P-C4'-P energy: -45.741 tors. eta vs tors. theta energy: -88.242 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1129.009369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.009369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.009369 (E_RNA) where: Base-Base interactions energy: -678.599 where: short stacking energy: -286.674 Base-Backbone interact. energy: -2.257 local terms energy: -304.153720 where: bonds (distance) C4'-P energy: -61.047 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -68.894 flat angles P-C4'-P energy: -42.046 tors. eta vs tors. theta energy: -79.553 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1048.215626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.215626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.815626 (E_RNA) where: Base-Base interactions energy: -635.683 where: short stacking energy: -265.173 Base-Backbone interact. energy: -1.726 local terms energy: -288.406625 where: bonds (distance) C4'-P energy: -53.835 bonds (distance) P-C4' energy: -55.914 flat angles C4'-P-C4' energy: -61.795 flat angles P-C4'-P energy: -49.521 tors. eta vs tors. theta energy: -67.341 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -960.594308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.594308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.794308 (E_RNA) where: Base-Base interactions energy: -572.996 where: short stacking energy: -233.507 Base-Backbone interact. energy: -2.072 local terms energy: -275.726025 where: bonds (distance) C4'-P energy: -53.315 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -72.092 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -56.019 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -989.728079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.728079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.328079 (E_RNA) where: Base-Base interactions energy: -571.064 where: short stacking energy: -235.385 Base-Backbone interact. energy: -1.259 local terms energy: -250.005198 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -55.821 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -879.935616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.935616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.335616 (E_RNA) where: Base-Base interactions energy: -504.079 where: short stacking energy: -215.030 Base-Backbone interact. energy: 1.181 local terms energy: -256.437610 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -63.399 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -52.520 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -812.181006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.181006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.781006 (E_RNA) where: Base-Base interactions energy: -472.790 where: short stacking energy: -195.462 Base-Backbone interact. energy: -1.451 local terms energy: -215.540110 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -786.921282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.921282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.521282 (E_RNA) where: Base-Base interactions energy: -423.699 where: short stacking energy: -166.011 Base-Backbone interact. energy: -2.230 local terms energy: -220.591330 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -59.781 flat angles P-C4'-P energy: -39.654 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -650.058075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.058075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.458075 (E_RNA) where: Base-Base interactions energy: -358.459 where: short stacking energy: -149.253 Base-Backbone interact. energy: -1.028 local terms energy: -205.970467 where: bonds (distance) C4'-P energy: -58.598 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1305.848350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.848350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.848350 (E_RNA) where: Base-Base interactions energy: -785.103 where: short stacking energy: -310.750 Base-Backbone interact. energy: -1.429 local terms energy: -321.316531 where: bonds (distance) C4'-P energy: -56.957 bonds (distance) P-C4' energy: -64.881 flat angles C4'-P-C4' energy: -68.048 flat angles P-C4'-P energy: -43.605 tors. eta vs tors. theta energy: -87.825 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1282.545064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.545064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.745064 (E_RNA) where: Base-Base interactions energy: -769.904 where: short stacking energy: -322.195 Base-Backbone interact. energy: -0.267 local terms energy: -321.574014 where: bonds (distance) C4'-P energy: -54.722 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -70.761 flat angles P-C4'-P energy: -47.488 tors. eta vs tors. theta energy: -93.220 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1129.890918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.890918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.490918 (E_RNA) where: Base-Base interactions energy: -681.117 where: short stacking energy: -286.810 Base-Backbone interact. energy: -1.632 local terms energy: -297.741806 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -61.045 flat angles C4'-P-C4' energy: -68.348 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -81.431 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1035.444827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.444827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.844827 (E_RNA) where: Base-Base interactions energy: -614.722 where: short stacking energy: -262.975 Base-Backbone interact. energy: -1.540 local terms energy: -298.583602 where: bonds (distance) C4'-P energy: -64.834 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -59.215 flat angles P-C4'-P energy: -44.524 tors. eta vs tors. theta energy: -72.434 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1072.787667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.787667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.387667 (E_RNA) where: Base-Base interactions energy: -625.879 where: short stacking energy: -251.730 Base-Backbone interact. energy: 0.109 local terms energy: -279.617779 where: bonds (distance) C4'-P energy: -57.878 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -62.397 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -67.596 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -889.121007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.121007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.521007 (E_RNA) where: Base-Base interactions energy: -527.324 where: short stacking energy: -208.650 Base-Backbone interact. energy: -0.607 local terms energy: -240.590095 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -64.710 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -52.714 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -819.216034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.216034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.616034 (E_RNA) where: Base-Base interactions energy: -473.243 where: short stacking energy: -197.013 Base-Backbone interact. energy: -2.133 local terms energy: -223.240156 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -39.120 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -856.202138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.202138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.202138 (E_RNA) where: Base-Base interactions energy: -483.752 where: short stacking energy: -195.342 Base-Backbone interact. energy: -0.797 local terms energy: -254.653151 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -54.099 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -38.340 tors. eta vs tors. theta energy: -57.208 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -841.403087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.403087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.203087 (E_RNA) where: Base-Base interactions energy: -467.833 where: short stacking energy: -184.297 Base-Backbone interact. energy: 5.568 local terms energy: -218.937340 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -581.228400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.228400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.028400 (E_RNA) where: Base-Base interactions energy: -313.496 where: short stacking energy: -132.313 Base-Backbone interact. energy: -2.056 local terms energy: -177.476328 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -7.021 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1305.103048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.103048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.303048 (E_RNA) where: Base-Base interactions energy: -791.659 where: short stacking energy: -315.626 Base-Backbone interact. energy: 5.181 local terms energy: -318.825224 where: bonds (distance) C4'-P energy: -51.183 bonds (distance) P-C4' energy: -61.758 flat angles C4'-P-C4' energy: -66.033 flat angles P-C4'-P energy: -50.638 tors. eta vs tors. theta energy: -89.214 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1254.263069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.263069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.263069 (E_RNA) where: Base-Base interactions energy: -742.628 where: short stacking energy: -317.526 Base-Backbone interact. energy: -2.217 local terms energy: -320.417440 where: bonds (distance) C4'-P energy: -67.623 bonds (distance) P-C4' energy: -54.719 flat angles C4'-P-C4' energy: -70.431 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -91.081 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1136.058920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.058920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.658920 (E_RNA) where: Base-Base interactions energy: -680.457 where: short stacking energy: -288.251 Base-Backbone interact. energy: -0.624 local terms energy: -305.578391 where: bonds (distance) C4'-P energy: -58.977 bonds (distance) P-C4' energy: -53.635 flat angles C4'-P-C4' energy: -68.054 flat angles P-C4'-P energy: -39.094 tors. eta vs tors. theta energy: -85.819 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1115.505926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.505926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.105926 (E_RNA) where: Base-Base interactions energy: -683.133 where: short stacking energy: -275.187 Base-Backbone interact. energy: -1.215 local terms energy: -263.756966 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -51.458 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -40.667 tors. eta vs tors. theta energy: -68.990 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -989.079771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.079771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.679771 (E_RNA) where: Base-Base interactions energy: -587.387 where: short stacking energy: -241.697 Base-Backbone interact. energy: -2.485 local terms energy: -276.807631 where: bonds (distance) C4'-P energy: -56.152 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -67.849 flat angles P-C4'-P energy: -42.442 tors. eta vs tors. theta energy: -63.933 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -894.547205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.547205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.747205 (E_RNA) where: Base-Base interactions energy: -517.776 where: short stacking energy: -224.797 Base-Backbone interact. energy: 0.845 local terms energy: -258.816445 where: bonds (distance) C4'-P energy: -54.828 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -62.235 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -57.944 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -812.562935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.562935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.362935 (E_RNA) where: Base-Base interactions energy: -466.090 where: short stacking energy: -206.241 Base-Backbone interact. energy: -0.245 local terms energy: -231.028321 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -40.404 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -893.299617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.299617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.699617 (E_RNA) where: Base-Base interactions energy: -502.081 where: short stacking energy: -196.235 Base-Backbone interact. energy: -3.388 local terms energy: -231.230461 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -53.245 flat angles C4'-P-C4' energy: -54.375 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -751.345774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.345774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.745774 (E_RNA) where: Base-Base interactions energy: -420.955 where: short stacking energy: -172.889 Base-Backbone interact. energy: -1.740 local terms energy: -208.050318 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -57.555 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -575.760324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.760324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.560324 (E_RNA) where: Base-Base interactions energy: -307.787 where: short stacking energy: -129.156 Base-Backbone interact. energy: -0.281 local terms energy: -188.493005 where: bonds (distance) C4'-P energy: -57.968 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -14.831 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1296.886231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.886231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.686231 (E_RNA) where: Base-Base interactions energy: -777.882 where: short stacking energy: -304.660 Base-Backbone interact. energy: 0.270 local terms energy: -323.073804 where: bonds (distance) C4'-P energy: -62.729 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -70.043 flat angles P-C4'-P energy: -55.065 tors. eta vs tors. theta energy: -82.511 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1259.578034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.578034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.578034 (E_RNA) where: Base-Base interactions energy: -731.704 where: short stacking energy: -302.485 Base-Backbone interact. energy: -0.521 local terms energy: -329.352246 where: bonds (distance) C4'-P energy: -63.935 bonds (distance) P-C4' energy: -59.540 flat angles C4'-P-C4' energy: -74.804 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -88.457 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1171.910051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.910051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.710051 (E_RNA) where: Base-Base interactions energy: -718.994 where: short stacking energy: -302.586 Base-Backbone interact. energy: -0.354 local terms energy: -301.361616 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -61.174 flat angles C4'-P-C4' energy: -70.250 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -81.358 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1093.687590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.687590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.087590 (E_RNA) where: Base-Base interactions energy: -625.822 where: short stacking energy: -265.151 Base-Backbone interact. energy: -1.121 local terms energy: -283.144489 where: bonds (distance) C4'-P energy: -56.454 bonds (distance) P-C4' energy: -60.681 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -70.368 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -977.382433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.382433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.782433 (E_RNA) where: Base-Base interactions energy: -563.590 where: short stacking energy: -232.327 Base-Backbone interact. energy: -0.904 local terms energy: -292.288529 where: bonds (distance) C4'-P energy: -58.000 bonds (distance) P-C4' energy: -61.054 flat angles C4'-P-C4' energy: -61.740 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -69.078 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -908.240185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.240185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.240185 (E_RNA) where: Base-Base interactions energy: -532.068 where: short stacking energy: -238.961 Base-Backbone interact. energy: 2.220 local terms energy: -270.391674 where: bonds (distance) C4'-P energy: -54.543 bonds (distance) P-C4' energy: -55.979 flat angles C4'-P-C4' energy: -59.695 flat angles P-C4'-P energy: -45.148 tors. eta vs tors. theta energy: -55.027 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -936.574060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.574060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.574060 (E_RNA) where: Base-Base interactions energy: -544.110 where: short stacking energy: -216.863 Base-Backbone interact. energy: -0.625 local terms energy: -229.838671 where: bonds (distance) C4'-P energy: -54.753 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -774.599983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.599983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.199983 (E_RNA) where: Base-Base interactions energy: -418.947 where: short stacking energy: -186.210 Base-Backbone interact. energy: -1.945 local terms energy: -231.308770 where: bonds (distance) C4'-P energy: -46.616 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -43.063 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -745.755923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.755923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.155923 (E_RNA) where: Base-Base interactions energy: -398.201 where: short stacking energy: -180.069 Base-Backbone interact. energy: -2.403 local terms energy: -224.552358 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -55.865 flat angles C4'-P-C4' energy: -61.559 flat angles P-C4'-P energy: -39.315 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -601.105346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.105346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.305346 (E_RNA) where: Base-Base interactions energy: -316.840 where: short stacking energy: -153.640 Base-Backbone interact. energy: -1.733 local terms energy: -199.732775 where: bonds (distance) C4'-P energy: -59.769 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1320.021761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.021761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.221761 (E_RNA) where: Base-Base interactions energy: -810.477 where: short stacking energy: -307.590 Base-Backbone interact. energy: 4.936 local terms energy: -314.680964 where: bonds (distance) C4'-P energy: -55.183 bonds (distance) P-C4' energy: -61.387 flat angles C4'-P-C4' energy: -70.903 flat angles P-C4'-P energy: -43.203 tors. eta vs tors. theta energy: -84.005 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1260.070183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.070183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.470183 (E_RNA) where: Base-Base interactions energy: -741.315 where: short stacking energy: -309.437 Base-Backbone interact. energy: -0.090 local terms energy: -317.065442 where: bonds (distance) C4'-P energy: -57.781 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -71.280 flat angles P-C4'-P energy: -49.480 tors. eta vs tors. theta energy: -89.874 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1178.465771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.465771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.465771 (E_RNA) where: Base-Base interactions energy: -712.953 where: short stacking energy: -317.837 Base-Backbone interact. energy: -2.296 local terms energy: -319.217105 where: bonds (distance) C4'-P energy: -56.145 bonds (distance) P-C4' energy: -54.951 flat angles C4'-P-C4' energy: -66.717 flat angles P-C4'-P energy: -49.981 tors. eta vs tors. theta energy: -91.423 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1104.024846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.024846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.824846 (E_RNA) where: Base-Base interactions energy: -617.404 where: short stacking energy: -257.752 Base-Backbone interact. energy: 0.600 local terms energy: -318.021651 where: bonds (distance) C4'-P energy: -53.041 bonds (distance) P-C4' energy: -68.601 flat angles C4'-P-C4' energy: -66.240 flat angles P-C4'-P energy: -54.913 tors. eta vs tors. theta energy: -75.227 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -963.844882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.844882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.244882 (E_RNA) where: Base-Base interactions energy: -578.055 where: short stacking energy: -240.909 Base-Backbone interact. energy: -1.586 local terms energy: -263.603080 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -56.477 flat angles P-C4'-P energy: -44.502 tors. eta vs tors. theta energy: -66.104 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -899.007537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.007537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.207537 (E_RNA) where: Base-Base interactions energy: -530.436 where: short stacking energy: -221.693 Base-Backbone interact. energy: 1.645 local terms energy: -260.416539 where: bonds (distance) C4'-P energy: -52.510 bonds (distance) P-C4' energy: -58.163 flat angles C4'-P-C4' energy: -54.040 flat angles P-C4'-P energy: -42.569 tors. eta vs tors. theta energy: -53.135 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -924.034364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.034364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.234364 (E_RNA) where: Base-Base interactions energy: -531.759 where: short stacking energy: -218.593 Base-Backbone interact. energy: -2.601 local terms energy: -225.874439 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -60.929 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -779.726674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.726674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.126674 (E_RNA) where: Base-Base interactions energy: -457.529 where: short stacking energy: -194.406 Base-Backbone interact. energy: -1.497 local terms energy: -200.100414 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -26.054 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -751.119930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.119930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.119930 (E_RNA) where: Base-Base interactions energy: -426.212 where: short stacking energy: -195.461 Base-Backbone interact. energy: -0.700 local terms energy: -207.208013 where: bonds (distance) C4'-P energy: -51.107 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -583.237106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.237106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.837106 (E_RNA) where: Base-Base interactions energy: -304.727 where: short stacking energy: -147.764 Base-Backbone interact. energy: 1.022 local terms energy: -193.132171 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -14.604 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1309.800820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.800820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.000820 (E_RNA) where: Base-Base interactions energy: -771.252 where: short stacking energy: -311.221 Base-Backbone interact. energy: -1.055 local terms energy: -337.693487 where: bonds (distance) C4'-P energy: -68.545 bonds (distance) P-C4' energy: -60.983 flat angles C4'-P-C4' energy: -68.009 flat angles P-C4'-P energy: -53.654 tors. eta vs tors. theta energy: -86.503 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1265.115493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.115493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.315493 (E_RNA) where: Base-Base interactions energy: -729.196 where: short stacking energy: -296.169 Base-Backbone interact. energy: -2.251 local terms energy: -333.868225 where: bonds (distance) C4'-P energy: -65.547 bonds (distance) P-C4' energy: -61.456 flat angles C4'-P-C4' energy: -73.596 flat angles P-C4'-P energy: -47.221 tors. eta vs tors. theta energy: -86.049 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1178.209335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.209335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.409335 (E_RNA) where: Base-Base interactions energy: -717.707 where: short stacking energy: -297.468 Base-Backbone interact. energy: -0.976 local terms energy: -313.726595 where: bonds (distance) C4'-P energy: -50.604 bonds (distance) P-C4' energy: -63.588 flat angles C4'-P-C4' energy: -65.693 flat angles P-C4'-P energy: -42.751 tors. eta vs tors. theta energy: -91.091 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1126.179580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.179580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.979580 (E_RNA) where: Base-Base interactions energy: -657.474 where: short stacking energy: -267.236 Base-Backbone interact. energy: -3.571 local terms energy: -286.935230 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -63.099 flat angles C4'-P-C4' energy: -58.289 flat angles P-C4'-P energy: -42.331 tors. eta vs tors. theta energy: -75.110 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1008.299903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.299903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.899903 (E_RNA) where: Base-Base interactions energy: -605.154 where: short stacking energy: -251.266 Base-Backbone interact. energy: -1.738 local terms energy: -279.008120 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -63.875 flat angles C4'-P-C4' energy: -59.883 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -70.681 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -933.918900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.918900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.718900 (E_RNA) where: Base-Base interactions energy: -559.758 where: short stacking energy: -233.273 Base-Backbone interact. energy: 0.335 local terms energy: -259.295575 where: bonds (distance) C4'-P energy: -53.018 bonds (distance) P-C4' energy: -61.193 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -39.330 tors. eta vs tors. theta energy: -56.486 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -955.376022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.376022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.576022 (E_RNA) where: Base-Base interactions energy: -531.675 where: short stacking energy: -218.682 Base-Backbone interact. energy: -2.176 local terms energy: -248.724646 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -56.833 flat angles C4'-P-C4' energy: -57.536 flat angles P-C4'-P energy: -44.191 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -757.505266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.505266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.705266 (E_RNA) where: Base-Base interactions energy: -423.204 where: short stacking energy: -182.541 Base-Backbone interact. energy: -0.207 local terms energy: -215.293750 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -770.436764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.436764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.436764 (E_RNA) where: Base-Base interactions energy: -442.804 where: short stacking energy: -193.122 Base-Backbone interact. energy: -1.208 local terms energy: -209.424230 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -55.199 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -577.727015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.727015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.927015 (E_RNA) where: Base-Base interactions energy: -291.873 where: short stacking energy: -128.040 Base-Backbone interact. energy: -1.212 local terms energy: -201.841916 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -55.289 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1297.762007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.762007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.762007 (E_RNA) where: Base-Base interactions energy: -780.316 where: short stacking energy: -304.552 Base-Backbone interact. energy: -0.081 local terms energy: -319.365372 where: bonds (distance) C4'-P energy: -56.241 bonds (distance) P-C4' energy: -58.502 flat angles C4'-P-C4' energy: -72.072 flat angles P-C4'-P energy: -41.997 tors. eta vs tors. theta energy: -90.554 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1246.736618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.736618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.936618 (E_RNA) where: Base-Base interactions energy: -738.737 where: short stacking energy: -299.843 Base-Backbone interact. energy: 0.231 local terms energy: -308.431052 where: bonds (distance) C4'-P energy: -51.087 bonds (distance) P-C4' energy: -71.177 flat angles C4'-P-C4' energy: -62.791 flat angles P-C4'-P energy: -40.616 tors. eta vs tors. theta energy: -82.760 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1171.826203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.826203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.826203 (E_RNA) where: Base-Base interactions energy: -716.021 where: short stacking energy: -292.742 Base-Backbone interact. energy: -2.005 local terms energy: -309.800467 where: bonds (distance) C4'-P energy: -57.175 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -66.037 flat angles P-C4'-P energy: -48.337 tors. eta vs tors. theta energy: -87.285 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1123.939953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.939953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.339953 (E_RNA) where: Base-Base interactions energy: -656.224 where: short stacking energy: -269.627 Base-Backbone interact. energy: 1.697 local terms energy: -285.813408 where: bonds (distance) C4'-P energy: -56.008 bonds (distance) P-C4' energy: -53.612 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -49.754 tors. eta vs tors. theta energy: -76.610 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -974.618338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.618338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.218338 (E_RNA) where: Base-Base interactions energy: -559.973 where: short stacking energy: -235.577 Base-Backbone interact. energy: -1.236 local terms energy: -291.009825 where: bonds (distance) C4'-P energy: -53.506 bonds (distance) P-C4' energy: -64.876 flat angles C4'-P-C4' energy: -65.069 flat angles P-C4'-P energy: -43.184 tors. eta vs tors. theta energy: -64.375 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -990.498307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.498307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.498307 (E_RNA) where: Base-Base interactions energy: -603.077 where: short stacking energy: -234.198 Base-Backbone interact. energy: -0.768 local terms energy: -269.653512 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -64.535 flat angles P-C4'-P energy: -38.620 tors. eta vs tors. theta energy: -60.865 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -970.384445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.384445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.384445 (E_RNA) where: Base-Base interactions energy: -542.675 where: short stacking energy: -221.848 Base-Backbone interact. energy: 0.556 local terms energy: -257.265421 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -65.696 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -48.519 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -769.270218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.270218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.070218 (E_RNA) where: Base-Base interactions energy: -444.071 where: short stacking energy: -202.842 Base-Backbone interact. energy: 0.428 local terms energy: -210.427177 where: bonds (distance) C4'-P energy: -52.019 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -739.189606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.189606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.389606 (E_RNA) where: Base-Base interactions energy: -411.745 where: short stacking energy: -176.249 Base-Backbone interact. energy: 0.843 local terms energy: -209.487897 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -572.671379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.671379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.071379 (E_RNA) where: Base-Base interactions energy: -289.470 where: short stacking energy: -117.957 Base-Backbone interact. energy: 0.593 local terms energy: -199.194428 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -55.128 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -12.680 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1300.805337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.805337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.805337 (E_RNA) where: Base-Base interactions energy: -777.661 where: short stacking energy: -309.321 Base-Backbone interact. energy: -0.601 local terms energy: -324.542685 where: bonds (distance) C4'-P energy: -61.698 bonds (distance) P-C4' energy: -59.680 flat angles C4'-P-C4' energy: -64.723 flat angles P-C4'-P energy: -49.637 tors. eta vs tors. theta energy: -88.805 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1254.297409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.297409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.297409 (E_RNA) where: Base-Base interactions energy: -731.188 where: short stacking energy: -297.987 Base-Backbone interact. energy: -1.557 local terms energy: -323.552550 where: bonds (distance) C4'-P energy: -62.912 bonds (distance) P-C4' energy: -60.156 flat angles C4'-P-C4' energy: -70.729 flat angles P-C4'-P energy: -43.846 tors. eta vs tors. theta energy: -85.910 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1183.152854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.152854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.952854 (E_RNA) where: Base-Base interactions energy: -708.587 where: short stacking energy: -315.981 Base-Backbone interact. energy: 1.246 local terms energy: -324.611853 where: bonds (distance) C4'-P energy: -63.289 bonds (distance) P-C4' energy: -57.422 flat angles C4'-P-C4' energy: -69.812 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: -93.592 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1120.813475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.813475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.213475 (E_RNA) where: Base-Base interactions energy: -640.713 where: short stacking energy: -269.950 Base-Backbone interact. energy: -0.404 local terms energy: -296.097063 where: bonds (distance) C4'-P energy: -54.018 bonds (distance) P-C4' energy: -60.189 flat angles C4'-P-C4' energy: -71.751 flat angles P-C4'-P energy: -41.645 tors. eta vs tors. theta energy: -68.494 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -998.330070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.330070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.730070 (E_RNA) where: Base-Base interactions energy: -592.084 where: short stacking energy: -257.112 Base-Backbone interact. energy: 0.118 local terms energy: -285.763877 where: bonds (distance) C4'-P energy: -65.638 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -55.265 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -74.682 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -937.947683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.947683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.147683 (E_RNA) where: Base-Base interactions energy: -563.234 where: short stacking energy: -226.403 Base-Backbone interact. energy: 1.930 local terms energy: -266.843289 where: bonds (distance) C4'-P energy: -59.994 bonds (distance) P-C4' energy: -55.024 flat angles C4'-P-C4' energy: -57.674 flat angles P-C4'-P energy: -37.504 tors. eta vs tors. theta energy: -56.648 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -989.390097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.390097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.190097 (E_RNA) where: Base-Base interactions energy: -559.345 where: short stacking energy: -211.923 Base-Backbone interact. energy: 0.991 local terms energy: -252.836739 where: bonds (distance) C4'-P energy: -57.261 bonds (distance) P-C4' energy: -56.356 flat angles C4'-P-C4' energy: -56.413 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -794.045921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.045921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.245921 (E_RNA) where: Base-Base interactions energy: -439.307 where: short stacking energy: -189.380 Base-Backbone interact. energy: 0.524 local terms energy: -236.463514 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -57.808 flat angles C4'-P-C4' energy: -62.683 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -782.625799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.625799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.825799 (E_RNA) where: Base-Base interactions energy: -420.809 where: short stacking energy: -180.191 Base-Backbone interact. energy: 6.800 local terms energy: -222.816089 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -44.123 tors. eta vs tors. theta energy: -31.686 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -584.572812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.572812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.172812 (E_RNA) where: Base-Base interactions energy: -300.142 where: short stacking energy: -137.455 Base-Backbone interact. energy: -1.373 local terms energy: -196.657589 where: bonds (distance) C4'-P energy: -56.946 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -8.408 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1293.347192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.347192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.547192 (E_RNA) where: Base-Base interactions energy: -768.035 where: short stacking energy: -315.896 Base-Backbone interact. energy: -0.865 local terms energy: -324.647460 where: bonds (distance) C4'-P energy: -60.464 bonds (distance) P-C4' energy: -62.997 flat angles C4'-P-C4' energy: -66.202 flat angles P-C4'-P energy: -44.522 tors. eta vs tors. theta energy: -90.462 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1248.907652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.907652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.907652 (E_RNA) where: Base-Base interactions energy: -753.303 where: short stacking energy: -300.964 Base-Backbone interact. energy: -0.857 local terms energy: -296.747079 where: bonds (distance) C4'-P energy: -60.137 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -67.675 flat angles P-C4'-P energy: -41.433 tors. eta vs tors. theta energy: -75.558 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1164.657293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.657293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.657293 (E_RNA) where: Base-Base interactions energy: -705.834 where: short stacking energy: -293.001 Base-Backbone interact. energy: -2.015 local terms energy: -312.808521 where: bonds (distance) C4'-P energy: -57.240 bonds (distance) P-C4' energy: -62.052 flat angles C4'-P-C4' energy: -65.233 flat angles P-C4'-P energy: -46.112 tors. eta vs tors. theta energy: -82.171 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1112.530978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.530978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.930978 (E_RNA) where: Base-Base interactions energy: -652.190 where: short stacking energy: -248.196 Base-Backbone interact. energy: -0.131 local terms energy: -276.609905 where: bonds (distance) C4'-P energy: -56.541 bonds (distance) P-C4' energy: -54.073 flat angles C4'-P-C4' energy: -60.262 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -70.618 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -980.910775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.910775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.310775 (E_RNA) where: Base-Base interactions energy: -594.727 where: short stacking energy: -246.590 Base-Backbone interact. energy: -0.191 local terms energy: -265.392702 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -61.228 flat angles C4'-P-C4' energy: -63.874 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -64.523 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1031.863368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.863368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.663368 (E_RNA) where: Base-Base interactions energy: -586.949 where: short stacking energy: -233.166 Base-Backbone interact. energy: -0.847 local terms energy: -265.867353 where: bonds (distance) C4'-P energy: -58.895 bonds (distance) P-C4' energy: -55.551 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -55.019 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -826.909891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.909891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.109891 (E_RNA) where: Base-Base interactions energy: -477.957 where: short stacking energy: -198.005 Base-Backbone interact. energy: -0.725 local terms energy: -229.427305 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -42.494 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -808.621694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.621694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.221694 (E_RNA) where: Base-Base interactions energy: -465.368 where: short stacking energy: -200.691 Base-Backbone interact. energy: 4.248 local terms energy: -207.102414 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -40.698 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -779.015069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.015069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.415069 (E_RNA) where: Base-Base interactions energy: -432.593 where: short stacking energy: -189.434 Base-Backbone interact. energy: 1.877 local terms energy: -227.699588 where: bonds (distance) C4'-P energy: -63.802 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -55.329 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -581.527566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.527566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.127566 (E_RNA) where: Base-Base interactions energy: -305.981 where: short stacking energy: -145.618 Base-Backbone interact. energy: 2.011 local terms energy: -191.157332 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -56.237 flat angles C4'-P-C4' energy: -52.329 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -16.808 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1292.176448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.176448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.776448 (E_RNA) where: Base-Base interactions energy: -783.908 where: short stacking energy: -300.962 Base-Backbone interact. energy: 0.061 local terms energy: -313.928734 where: bonds (distance) C4'-P energy: -56.929 bonds (distance) P-C4' energy: -62.677 flat angles C4'-P-C4' energy: -67.378 flat angles P-C4'-P energy: -42.081 tors. eta vs tors. theta energy: -84.864 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1260.570218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.570218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.970218 (E_RNA) where: Base-Base interactions energy: -740.236 where: short stacking energy: -304.661 Base-Backbone interact. energy: -0.045 local terms energy: -318.688662 where: bonds (distance) C4'-P energy: -59.115 bonds (distance) P-C4' energy: -58.024 flat angles C4'-P-C4' energy: -66.107 flat angles P-C4'-P energy: -48.446 tors. eta vs tors. theta energy: -86.997 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1191.455224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.455224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.255224 (E_RNA) where: Base-Base interactions energy: -723.052 where: short stacking energy: -323.999 Base-Backbone interact. energy: -1.350 local terms energy: -324.852546 where: bonds (distance) C4'-P energy: -58.332 bonds (distance) P-C4' energy: -59.603 flat angles C4'-P-C4' energy: -65.953 flat angles P-C4'-P energy: -45.664 tors. eta vs tors. theta energy: -95.300 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1155.985539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.985539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.185539 (E_RNA) where: Base-Base interactions energy: -665.121 where: short stacking energy: -270.109 Base-Backbone interact. energy: 0.855 local terms energy: -309.919218 where: bonds (distance) C4'-P energy: -59.819 bonds (distance) P-C4' energy: -61.484 flat angles C4'-P-C4' energy: -62.961 flat angles P-C4'-P energy: -45.152 tors. eta vs tors. theta energy: -80.504 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1092.440888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.440888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.040888 (E_RNA) where: Base-Base interactions energy: -638.372 where: short stacking energy: -259.173 Base-Backbone interact. energy: -0.837 local terms energy: -267.831531 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -66.631 flat angles C4'-P-C4' energy: -56.387 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -64.937 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -949.146468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.146468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.746468 (E_RNA) where: Base-Base interactions energy: -572.100 where: short stacking energy: -252.565 Base-Backbone interact. energy: -0.399 local terms energy: -254.247599 where: bonds (distance) C4'-P energy: -50.682 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -62.808 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -66.975 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -885.992329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.992329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.392329 (E_RNA) where: Base-Base interactions energy: -489.107 where: short stacking energy: -193.178 Base-Backbone interact. energy: -1.980 local terms energy: -247.305130 where: bonds (distance) C4'-P energy: -60.491 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -55.253 flat angles P-C4'-P energy: -39.311 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -815.580470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.580470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.780470 (E_RNA) where: Base-Base interactions energy: -474.406 where: short stacking energy: -200.789 Base-Backbone interact. energy: -1.732 local terms energy: -229.642191 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -749.417181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.417181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.817181 (E_RNA) where: Base-Base interactions energy: -415.878 where: short stacking energy: -189.813 Base-Backbone interact. energy: 5.592 local terms energy: -218.531162 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -41.788 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -584.941850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.941850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.941850 (E_RNA) where: Base-Base interactions energy: -313.919 where: short stacking energy: -135.841 Base-Backbone interact. energy: 3.528 local terms energy: -193.550743 where: bonds (distance) C4'-P energy: -55.010 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -14.678 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1308.283962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.283962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.483962 (E_RNA) where: Base-Base interactions energy: -763.620 where: short stacking energy: -315.619 Base-Backbone interact. energy: 0.377 local terms energy: -345.240713 where: bonds (distance) C4'-P energy: -62.365 bonds (distance) P-C4' energy: -65.668 flat angles C4'-P-C4' energy: -70.761 flat angles P-C4'-P energy: -52.593 tors. eta vs tors. theta energy: -93.854 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1273.702471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.702471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.702471 (E_RNA) where: Base-Base interactions energy: -729.785 where: short stacking energy: -313.081 Base-Backbone interact. energy: -1.661 local terms energy: -344.256203 where: bonds (distance) C4'-P energy: -66.452 bonds (distance) P-C4' energy: -63.249 flat angles C4'-P-C4' energy: -77.416 flat angles P-C4'-P energy: -43.228 tors. eta vs tors. theta energy: -93.912 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1195.375304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.375304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.175304 (E_RNA) where: Base-Base interactions energy: -716.883 where: short stacking energy: -296.636 Base-Backbone interact. energy: -1.223 local terms energy: -326.069540 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -64.558 flat angles C4'-P-C4' energy: -71.895 flat angles P-C4'-P energy: -50.195 tors. eta vs tors. theta energy: -85.485 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1117.499060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.499060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.299060 (E_RNA) where: Base-Base interactions energy: -640.949 where: short stacking energy: -265.123 Base-Backbone interact. energy: -0.651 local terms energy: -279.698838 where: bonds (distance) C4'-P energy: -60.340 bonds (distance) P-C4' energy: -57.364 flat angles C4'-P-C4' energy: -57.445 flat angles P-C4'-P energy: -44.527 tors. eta vs tors. theta energy: -60.023 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1109.021280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.021280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.821280 (E_RNA) where: Base-Base interactions energy: -642.195 where: short stacking energy: -264.830 Base-Backbone interact. energy: -2.863 local terms energy: -285.763633 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -62.360 flat angles C4'-P-C4' energy: -65.778 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -78.886 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -960.677446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.677446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.477446 (E_RNA) where: Base-Base interactions energy: -541.584 where: short stacking energy: -220.424 Base-Backbone interact. energy: 1.044 local terms energy: -268.937690 where: bonds (distance) C4'-P energy: -56.646 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -62.701 flat angles P-C4'-P energy: -39.446 tors. eta vs tors. theta energy: -58.202 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -845.348750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.348750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.748750 (E_RNA) where: Base-Base interactions energy: -500.082 where: short stacking energy: -218.488 Base-Backbone interact. energy: -1.639 local terms energy: -223.027651 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -57.128 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -53.979 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -747.588255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.588255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.788255 (E_RNA) where: Base-Base interactions energy: -418.388 where: short stacking energy: -189.731 Base-Backbone interact. energy: 1.315 local terms energy: -211.715033 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -731.502783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.502783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.702783 (E_RNA) where: Base-Base interactions energy: -412.017 where: short stacking energy: -189.012 Base-Backbone interact. energy: -2.131 local terms energy: -198.555481 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -55.537 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -551.742713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.742713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.942713 (E_RNA) where: Base-Base interactions energy: -271.665 where: short stacking energy: -113.259 Base-Backbone interact. energy: -0.899 local terms energy: -196.378939 where: bonds (distance) C4'-P energy: -52.837 bonds (distance) P-C4' energy: -59.184 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -9.019 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1306.219895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.219895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.419895 (E_RNA) where: Base-Base interactions energy: -783.651 where: short stacking energy: -308.105 Base-Backbone interact. energy: 0.024 local terms energy: -322.792831 where: bonds (distance) C4'-P energy: -58.885 bonds (distance) P-C4' energy: -57.180 flat angles C4'-P-C4' energy: -67.024 flat angles P-C4'-P energy: -43.461 tors. eta vs tors. theta energy: -96.242 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1258.124927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.124927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.324927 (E_RNA) where: Base-Base interactions energy: -736.762 where: short stacking energy: -310.810 Base-Backbone interact. energy: 1.448 local terms energy: -323.010780 where: bonds (distance) C4'-P energy: -63.993 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -67.332 flat angles P-C4'-P energy: -46.700 tors. eta vs tors. theta energy: -90.300 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1172.267860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.267860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.867860 (E_RNA) where: Base-Base interactions energy: -706.071 where: short stacking energy: -295.782 Base-Backbone interact. energy: -1.384 local terms energy: -315.413166 where: bonds (distance) C4'-P energy: -60.289 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -68.109 flat angles P-C4'-P energy: -47.857 tors. eta vs tors. theta energy: -90.569 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1151.240183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.240183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.840183 (E_RNA) where: Base-Base interactions energy: -679.669 where: short stacking energy: -256.806 Base-Backbone interact. energy: -2.216 local terms energy: -274.955552 where: bonds (distance) C4'-P energy: -52.669 bonds (distance) P-C4' energy: -59.466 flat angles C4'-P-C4' energy: -60.895 flat angles P-C4'-P energy: -37.958 tors. eta vs tors. theta energy: -63.968 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1073.676476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.676476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.276476 (E_RNA) where: Base-Base interactions energy: -605.501 where: short stacking energy: -249.874 Base-Backbone interact. energy: 1.619 local terms energy: -284.393562 where: bonds (distance) C4'-P energy: -63.080 bonds (distance) P-C4' energy: -54.935 flat angles C4'-P-C4' energy: -59.861 flat angles P-C4'-P energy: -44.275 tors. eta vs tors. theta energy: -62.244 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -936.159273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.159273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.359273 (E_RNA) where: Base-Base interactions energy: -530.278 where: short stacking energy: -220.670 Base-Backbone interact. energy: 4.032 local terms energy: -264.113846 where: bonds (distance) C4'-P energy: -55.732 bonds (distance) P-C4' energy: -63.620 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -42.234 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -876.665571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.665571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.665571 (E_RNA) where: Base-Base interactions energy: -497.031 where: short stacking energy: -223.604 Base-Backbone interact. energy: -0.653 local terms energy: -261.981749 where: bonds (distance) C4'-P energy: -59.133 bonds (distance) P-C4' energy: -53.807 flat angles C4'-P-C4' energy: -61.141 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -784.750554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.750554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.150554 (E_RNA) where: Base-Base interactions energy: -435.057 where: short stacking energy: -196.191 Base-Backbone interact. energy: 3.465 local terms energy: -232.557867 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -62.069 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -744.396184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.396184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.996184 (E_RNA) where: Base-Base interactions energy: -408.133 where: short stacking energy: -170.542 Base-Backbone interact. energy: -0.128 local terms energy: -213.735396 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -40.301 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -616.648107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.648107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.648107 (E_RNA) where: Base-Base interactions energy: -335.069 where: short stacking energy: -151.208 Base-Backbone interact. energy: -0.466 local terms energy: -200.112972 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -51.266 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -24.078 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1317.118469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.118469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.318469 (E_RNA) where: Base-Base interactions energy: -791.468 where: short stacking energy: -319.935 Base-Backbone interact. energy: -1.123 local terms energy: -324.727249 where: bonds (distance) C4'-P energy: -51.742 bonds (distance) P-C4' energy: -64.707 flat angles C4'-P-C4' energy: -63.204 flat angles P-C4'-P energy: -48.012 tors. eta vs tors. theta energy: -97.063 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1267.770401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.770401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.970401 (E_RNA) where: Base-Base interactions energy: -757.062 where: short stacking energy: -305.955 Base-Backbone interact. energy: -0.647 local terms energy: -310.261300 where: bonds (distance) C4'-P energy: -57.992 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -63.303 flat angles P-C4'-P energy: -46.237 tors. eta vs tors. theta energy: -86.345 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1175.543982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.543982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.543982 (E_RNA) where: Base-Base interactions energy: -717.374 where: short stacking energy: -306.295 Base-Backbone interact. energy: 0.724 local terms energy: -314.894567 where: bonds (distance) C4'-P energy: -58.949 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -64.349 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -94.820 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1132.616849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.616849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.616849 (E_RNA) where: Base-Base interactions energy: -639.814 where: short stacking energy: -261.666 Base-Backbone interact. energy: -3.464 local terms energy: -291.338318 where: bonds (distance) C4'-P energy: -56.200 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -68.631 flat angles P-C4'-P energy: -45.624 tors. eta vs tors. theta energy: -68.220 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1065.721384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.721384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.721384 (E_RNA) where: Base-Base interactions energy: -608.336 where: short stacking energy: -243.264 Base-Backbone interact. energy: -0.430 local terms energy: -267.955462 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -53.259 flat angles C4'-P-C4' energy: -59.714 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -66.109 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1027.752657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.752657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.952657 (E_RNA) where: Base-Base interactions energy: -613.280 where: short stacking energy: -238.408 Base-Backbone interact. energy: 3.801 local terms energy: -245.474108 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -61.177 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -37.288 tors. eta vs tors. theta energy: -53.601 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -876.043594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.043594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.843594 (E_RNA) where: Base-Base interactions energy: -518.827 where: short stacking energy: -223.267 Base-Backbone interact. energy: -0.926 local terms energy: -241.090518 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -64.040 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -53.919 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -785.749701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.749701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.149701 (E_RNA) where: Base-Base interactions energy: -446.204 where: short stacking energy: -197.631 Base-Backbone interact. energy: -0.936 local terms energy: -218.009115 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -718.762145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.762145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.762145 (E_RNA) where: Base-Base interactions energy: -392.615 where: short stacking energy: -157.438 Base-Backbone interact. energy: 1.871 local terms energy: -211.017825 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -587.846154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.846154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.846154 (E_RNA) where: Base-Base interactions energy: -319.620 where: short stacking energy: -142.943 Base-Backbone interact. energy: -0.069 local terms energy: -187.157572 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1305.093800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.093800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.493800 (E_RNA) where: Base-Base interactions energy: -772.473 where: short stacking energy: -316.644 Base-Backbone interact. energy: -0.978 local terms energy: -339.043093 where: bonds (distance) C4'-P energy: -61.358 bonds (distance) P-C4' energy: -61.916 flat angles C4'-P-C4' energy: -68.437 flat angles P-C4'-P energy: -53.416 tors. eta vs tors. theta energy: -93.916 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1262.966229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.966229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.566229 (E_RNA) where: Base-Base interactions energy: -758.439 where: short stacking energy: -317.595 Base-Backbone interact. energy: -2.083 local terms energy: -308.044409 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -53.997 flat angles C4'-P-C4' energy: -68.270 flat angles P-C4'-P energy: -44.633 tors. eta vs tors. theta energy: -91.711 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1157.211783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.211783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.011783 (E_RNA) where: Base-Base interactions energy: -721.238 where: short stacking energy: -308.252 Base-Backbone interact. energy: -0.294 local terms energy: -293.479734 where: bonds (distance) C4'-P energy: -55.641 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -68.954 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -90.194 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1132.217435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.217435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.217435 (E_RNA) where: Base-Base interactions energy: -644.903 where: short stacking energy: -263.909 Base-Backbone interact. energy: 1.104 local terms energy: -290.419079 where: bonds (distance) C4'-P energy: -62.152 bonds (distance) P-C4' energy: -57.664 flat angles C4'-P-C4' energy: -63.080 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -67.124 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1092.348130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.348130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.148130 (E_RNA) where: Base-Base interactions energy: -634.947 where: short stacking energy: -266.199 Base-Backbone interact. energy: 1.975 local terms energy: -272.176270 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -56.921 flat angles C4'-P-C4' energy: -56.318 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -70.967 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1026.042143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.042143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.842143 (E_RNA) where: Base-Base interactions energy: -591.816 where: short stacking energy: -257.944 Base-Backbone interact. energy: -0.429 local terms energy: -255.597745 where: bonds (distance) C4'-P energy: -57.207 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -59.773 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -67.803 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -903.343792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.343792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.743792 (E_RNA) where: Base-Base interactions energy: -521.153 where: short stacking energy: -218.428 Base-Backbone interact. energy: -1.108 local terms energy: -260.482283 where: bonds (distance) C4'-P energy: -53.483 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -61.329 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -55.316 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -771.088324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.088324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.488324 (E_RNA) where: Base-Base interactions energy: -434.034 where: short stacking energy: -191.114 Base-Backbone interact. energy: -1.376 local terms energy: -215.078275 where: bonds (distance) C4'-P energy: -48.876 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -758.788884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.788884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.788884 (E_RNA) where: Base-Base interactions energy: -416.006 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.236 local terms energy: -225.546859 where: bonds (distance) C4'-P energy: -53.718 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -58.656 flat angles P-C4'-P energy: -45.820 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -572.149009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.149009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.549009 (E_RNA) where: Base-Base interactions energy: -321.095 where: short stacking energy: -160.683 Base-Backbone interact. energy: -1.386 local terms energy: -174.067606 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -19.640 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1309.542959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.542959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.342959 (E_RNA) where: Base-Base interactions energy: -784.654 where: short stacking energy: -310.998 Base-Backbone interact. energy: -2.309 local terms energy: -326.379440 where: bonds (distance) C4'-P energy: -59.235 bonds (distance) P-C4' energy: -64.147 flat angles C4'-P-C4' energy: -65.536 flat angles P-C4'-P energy: -42.311 tors. eta vs tors. theta energy: -95.151 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1253.577585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.577585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.777585 (E_RNA) where: Base-Base interactions energy: -759.909 where: short stacking energy: -298.450 Base-Backbone interact. energy: -0.792 local terms energy: -302.077169 where: bonds (distance) C4'-P energy: -63.888 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -68.585 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -88.278 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1168.519672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.519672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.519672 (E_RNA) where: Base-Base interactions energy: -695.699 where: short stacking energy: -286.863 Base-Backbone interact. energy: -0.352 local terms energy: -319.469067 where: bonds (distance) C4'-P energy: -61.999 bonds (distance) P-C4' energy: -50.707 flat angles C4'-P-C4' energy: -71.164 flat angles P-C4'-P energy: -46.934 tors. eta vs tors. theta energy: -88.666 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1118.559193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.559193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.559193 (E_RNA) where: Base-Base interactions energy: -653.459 where: short stacking energy: -260.463 Base-Backbone interact. energy: -2.186 local terms energy: -273.915088 where: bonds (distance) C4'-P energy: -58.131 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -57.470 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -67.758 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1111.521059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.521059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.321059 (E_RNA) where: Base-Base interactions energy: -653.052 where: short stacking energy: -260.729 Base-Backbone interact. energy: -3.408 local terms energy: -267.861430 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -57.459 flat angles C4'-P-C4' energy: -57.885 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -66.588 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1038.202496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.202496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.602496 (E_RNA) where: Base-Base interactions energy: -607.375 where: short stacking energy: -243.773 Base-Backbone interact. energy: -1.641 local terms energy: -254.587321 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -61.205 flat angles C4'-P-C4' energy: -52.046 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -65.013 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -878.242609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.242609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.842609 (E_RNA) where: Base-Base interactions energy: -500.985 where: short stacking energy: -221.404 Base-Backbone interact. energy: -0.741 local terms energy: -254.116648 where: bonds (distance) C4'-P energy: -56.239 bonds (distance) P-C4' energy: -61.023 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -777.300744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.300744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.500744 (E_RNA) where: Base-Base interactions energy: -419.181 where: short stacking energy: -195.410 Base-Backbone interact. energy: -1.583 local terms energy: -237.736192 where: bonds (distance) C4'-P energy: -59.491 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -64.724 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -753.110945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.110945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.710945 (E_RNA) where: Base-Base interactions energy: -387.363 where: short stacking energy: -177.338 Base-Backbone interact. energy: -0.405 local terms energy: -242.942647 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -58.036 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -594.179213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.179213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.979213 (E_RNA) where: Base-Base interactions energy: -319.961 where: short stacking energy: -146.544 Base-Backbone interact. energy: 0.843 local terms energy: -195.861211 where: bonds (distance) C4'-P energy: -50.460 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1316.306961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.306961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.706961 (E_RNA) where: Base-Base interactions energy: -785.142 where: short stacking energy: -304.438 Base-Backbone interact. energy: -0.626 local terms energy: -328.939508 where: bonds (distance) C4'-P energy: -59.821 bonds (distance) P-C4' energy: -66.311 flat angles C4'-P-C4' energy: -67.370 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -94.792 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1252.854605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.854605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.854605 (E_RNA) where: Base-Base interactions energy: -745.115 where: short stacking energy: -309.907 Base-Backbone interact. energy: -0.292 local terms energy: -309.447429 where: bonds (distance) C4'-P energy: -53.527 bonds (distance) P-C4' energy: -53.736 flat angles C4'-P-C4' energy: -60.814 flat angles P-C4'-P energy: -48.739 tors. eta vs tors. theta energy: -92.631 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1184.738828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.738828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.138828 (E_RNA) where: Base-Base interactions energy: -704.212 where: short stacking energy: -303.614 Base-Backbone interact. energy: -0.962 local terms energy: -322.965419 where: bonds (distance) C4'-P energy: -51.516 bonds (distance) P-C4' energy: -65.928 flat angles C4'-P-C4' energy: -73.927 flat angles P-C4'-P energy: -46.390 tors. eta vs tors. theta energy: -85.205 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1121.435290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.435290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.435290 (E_RNA) where: Base-Base interactions energy: -648.909 where: short stacking energy: -267.068 Base-Backbone interact. energy: -0.219 local terms energy: -283.307392 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -61.745 flat angles P-C4'-P energy: -47.651 tors. eta vs tors. theta energy: -71.776 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1123.624788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.624788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.024788 (E_RNA) where: Base-Base interactions energy: -657.079 where: short stacking energy: -269.630 Base-Backbone interact. energy: 0.385 local terms energy: -274.331217 where: bonds (distance) C4'-P energy: -59.072 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -58.147 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -69.149 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -989.218561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.218561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.018561 (E_RNA) where: Base-Base interactions energy: -562.974 where: short stacking energy: -226.298 Base-Backbone interact. energy: -3.025 local terms energy: -245.020273 where: bonds (distance) C4'-P energy: -52.192 bonds (distance) P-C4' energy: -54.672 flat angles C4'-P-C4' energy: -54.686 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -53.274 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -867.127744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.127744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.127744 (E_RNA) where: Base-Base interactions energy: -509.810 where: short stacking energy: -226.805 Base-Backbone interact. energy: -0.083 local terms energy: -240.234966 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -57.590 flat angles P-C4'-P energy: -43.950 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -745.722783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.722783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.322783 (E_RNA) where: Base-Base interactions energy: -413.579 where: short stacking energy: -180.899 Base-Backbone interact. energy: 2.506 local terms energy: -212.250004 where: bonds (distance) C4'-P energy: -49.641 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -51.769 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -756.367586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.367586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.967586 (E_RNA) where: Base-Base interactions energy: -401.857 where: short stacking energy: -188.209 Base-Backbone interact. energy: -1.243 local terms energy: -230.867168 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -54.178 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -44.542 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -573.595566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.595566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.195566 (E_RNA) where: Base-Base interactions energy: -297.888 where: short stacking energy: -140.341 Base-Backbone interact. energy: -2.250 local terms energy: -187.056886 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -49.212 flat angles C4'-P-C4' energy: -57.681 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -21.793 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1306.907575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.907575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.707575 (E_RNA) where: Base-Base interactions energy: -774.925 where: short stacking energy: -306.728 Base-Backbone interact. energy: -1.652 local terms energy: -334.130069 where: bonds (distance) C4'-P energy: -55.066 bonds (distance) P-C4' energy: -67.222 flat angles C4'-P-C4' energy: -65.696 flat angles P-C4'-P energy: -50.489 tors. eta vs tors. theta energy: -95.658 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1242.532641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.532641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.932641 (E_RNA) where: Base-Base interactions energy: -731.281 where: short stacking energy: -303.894 Base-Backbone interact. energy: -0.327 local terms energy: -318.324379 where: bonds (distance) C4'-P energy: -50.534 bonds (distance) P-C4' energy: -61.821 flat angles C4'-P-C4' energy: -70.525 flat angles P-C4'-P energy: -44.734 tors. eta vs tors. theta energy: -90.711 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1166.356040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.356040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.556040 (E_RNA) where: Base-Base interactions energy: -694.191 where: short stacking energy: -308.425 Base-Backbone interact. energy: -1.467 local terms energy: -315.897910 where: bonds (distance) C4'-P energy: -54.329 bonds (distance) P-C4' energy: -58.414 flat angles C4'-P-C4' energy: -71.203 flat angles P-C4'-P energy: -44.926 tors. eta vs tors. theta energy: -87.025 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1153.731268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.731268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.531268 (E_RNA) where: Base-Base interactions energy: -661.092 where: short stacking energy: -261.334 Base-Backbone interact. energy: -3.631 local terms energy: -292.808357 where: bonds (distance) C4'-P energy: -55.953 bonds (distance) P-C4' energy: -61.537 flat angles C4'-P-C4' energy: -61.389 flat angles P-C4'-P energy: -50.338 tors. eta vs tors. theta energy: -63.592 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1128.979054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.979054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.779054 (E_RNA) where: Base-Base interactions energy: -671.704 where: short stacking energy: -266.674 Base-Backbone interact. energy: -1.428 local terms energy: -268.647342 where: bonds (distance) C4'-P energy: -50.904 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -59.719 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -69.252 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1002.164148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.164148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.964148 (E_RNA) where: Base-Base interactions energy: -551.480 where: short stacking energy: -246.194 Base-Backbone interact. energy: 3.633 local terms energy: -276.117299 where: bonds (distance) C4'-P energy: -53.692 bonds (distance) P-C4' energy: -54.749 flat angles C4'-P-C4' energy: -65.661 flat angles P-C4'-P energy: -46.217 tors. eta vs tors. theta energy: -55.798 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -864.172610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.172610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.572610 (E_RNA) where: Base-Base interactions energy: -500.870 where: short stacking energy: -223.510 Base-Backbone interact. energy: -1.761 local terms energy: -240.941828 where: bonds (distance) C4'-P energy: -48.735 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -56.697 flat angles P-C4'-P energy: -40.844 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -800.350784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.350784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.350784 (E_RNA) where: Base-Base interactions energy: -453.397 where: short stacking energy: -179.264 Base-Backbone interact. energy: 1.289 local terms energy: -231.242663 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -58.250 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -769.457799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.457799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.057799 (E_RNA) where: Base-Base interactions energy: -426.236 where: short stacking energy: -180.658 Base-Backbone interact. energy: 0.238 local terms energy: -221.059730 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -32.175 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -621.541619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.541619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.141619 (E_RNA) where: Base-Base interactions energy: -344.498 where: short stacking energy: -144.491 Base-Backbone interact. energy: -1.073 local terms energy: -189.570902 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1332.550389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.550389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.750389 (E_RNA) where: Base-Base interactions energy: -796.831 where: short stacking energy: -326.158 Base-Backbone interact. energy: 0.034 local terms energy: -335.952890 where: bonds (distance) C4'-P energy: -65.004 bonds (distance) P-C4' energy: -53.687 flat angles C4'-P-C4' energy: -68.723 flat angles P-C4'-P energy: -52.929 tors. eta vs tors. theta energy: -95.611 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1245.506774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.506774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.706774 (E_RNA) where: Base-Base interactions energy: -725.090 where: short stacking energy: -299.498 Base-Backbone interact. energy: -0.958 local terms energy: -319.658875 where: bonds (distance) C4'-P energy: -63.209 bonds (distance) P-C4' energy: -55.072 flat angles C4'-P-C4' energy: -71.738 flat angles P-C4'-P energy: -49.143 tors. eta vs tors. theta energy: -80.496 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1192.462616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.462616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.262616 (E_RNA) where: Base-Base interactions energy: -715.090 where: short stacking energy: -290.419 Base-Backbone interact. energy: -0.459 local terms energy: -280.713671 where: bonds (distance) C4'-P energy: -53.787 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -69.469 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -69.540 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1152.847926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.847926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.847926 (E_RNA) where: Base-Base interactions energy: -701.418 where: short stacking energy: -276.889 Base-Backbone interact. energy: -0.234 local terms energy: -298.196153 where: bonds (distance) C4'-P energy: -51.910 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -61.880 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -89.150 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1117.517831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.517831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.317831 (E_RNA) where: Base-Base interactions energy: -653.290 where: short stacking energy: -277.158 Base-Backbone interact. energy: 3.692 local terms energy: -280.720082 where: bonds (distance) C4'-P energy: -50.455 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -62.007 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -75.987 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1017.639030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.639030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.839030 (E_RNA) where: Base-Base interactions energy: -573.800 where: short stacking energy: -235.211 Base-Backbone interact. energy: 3.572 local terms energy: -274.611404 where: bonds (distance) C4'-P energy: -48.772 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -65.971 flat angles P-C4'-P energy: -44.907 tors. eta vs tors. theta energy: -60.057 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -834.617701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.617701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.017701 (E_RNA) where: Base-Base interactions energy: -461.375 where: short stacking energy: -196.165 Base-Backbone interact. energy: -1.082 local terms energy: -251.560159 where: bonds (distance) C4'-P energy: -53.820 bonds (distance) P-C4' energy: -62.926 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -45.645 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -787.625413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.625413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.825413 (E_RNA) where: Base-Base interactions energy: -432.513 where: short stacking energy: -189.137 Base-Backbone interact. energy: 0.143 local terms energy: -236.455821 where: bonds (distance) C4'-P energy: -58.539 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -61.027 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -747.263515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.263515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.463515 (E_RNA) where: Base-Base interactions energy: -402.437 where: short stacking energy: -164.214 Base-Backbone interact. energy: 0.704 local terms energy: -226.730509 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -57.998 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -627.021341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.021341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.621341 (E_RNA) where: Base-Base interactions energy: -341.966 where: short stacking energy: -147.801 Base-Backbone interact. energy: -1.952 local terms energy: -196.703064 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1320.012547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.012547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.412547 (E_RNA) where: Base-Base interactions energy: -782.733 where: short stacking energy: -307.829 Base-Backbone interact. energy: -0.372 local terms energy: -335.308216 where: bonds (distance) C4'-P energy: -56.036 bonds (distance) P-C4' energy: -62.353 flat angles C4'-P-C4' energy: -68.774 flat angles P-C4'-P energy: -49.572 tors. eta vs tors. theta energy: -98.573 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1216.985748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.985748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.585748 (E_RNA) where: Base-Base interactions energy: -730.364 where: short stacking energy: -285.372 Base-Backbone interact. energy: 0.912 local terms energy: -293.133502 where: bonds (distance) C4'-P energy: -64.028 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -63.994 flat angles P-C4'-P energy: -41.829 tors. eta vs tors. theta energy: -71.921 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1234.267464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.267464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.467464 (E_RNA) where: Base-Base interactions energy: -729.722 where: short stacking energy: -301.339 Base-Backbone interact. energy: 0.480 local terms energy: -305.225728 where: bonds (distance) C4'-P energy: -56.018 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -69.414 flat angles P-C4'-P energy: -52.010 tors. eta vs tors. theta energy: -85.672 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1132.517759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.517759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.517759 (E_RNA) where: Base-Base interactions energy: -643.587 where: short stacking energy: -255.967 Base-Backbone interact. energy: -1.377 local terms energy: -289.553046 where: bonds (distance) C4'-P energy: -53.207 bonds (distance) P-C4' energy: -57.746 flat angles C4'-P-C4' energy: -68.332 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -75.874 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1138.725883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.725883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.325883 (E_RNA) where: Base-Base interactions energy: -696.600 where: short stacking energy: -281.949 Base-Backbone interact. energy: -2.566 local terms energy: -290.159817 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -66.477 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -83.951 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1037.947973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.947973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.347973 (E_RNA) where: Base-Base interactions energy: -589.019 where: short stacking energy: -248.182 Base-Backbone interact. energy: 1.479 local terms energy: -266.807287 where: bonds (distance) C4'-P energy: -59.748 bonds (distance) P-C4' energy: -63.642 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -59.979 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -871.281274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.281274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.681274 (E_RNA) where: Base-Base interactions energy: -503.989 where: short stacking energy: -223.405 Base-Backbone interact. energy: -0.902 local terms energy: -245.789726 where: bonds (distance) C4'-P energy: -57.326 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -56.347 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -798.108559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.108559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.508559 (E_RNA) where: Base-Base interactions energy: -437.493 where: short stacking energy: -198.129 Base-Backbone interact. energy: -1.387 local terms energy: -238.628087 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -60.354 flat angles P-C4'-P energy: -44.199 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -807.927737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.927737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.327737 (E_RNA) where: Base-Base interactions energy: -463.491 where: short stacking energy: -203.097 Base-Backbone interact. energy: -1.051 local terms energy: -222.785556 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -57.381 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -657.754726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.754726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.954726 (E_RNA) where: Base-Base interactions energy: -369.691 where: short stacking energy: -147.223 Base-Backbone interact. energy: -1.918 local terms energy: -203.345431 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1316.741695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.741695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.941695 (E_RNA) where: Base-Base interactions energy: -790.587 where: short stacking energy: -313.020 Base-Backbone interact. energy: -1.962 local terms energy: -324.392876 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -58.425 flat angles C4'-P-C4' energy: -71.344 flat angles P-C4'-P energy: -40.843 tors. eta vs tors. theta energy: -96.867 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1221.517363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.517363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.117363 (E_RNA) where: Base-Base interactions energy: -721.502 where: short stacking energy: -293.517 Base-Backbone interact. energy: -2.134 local terms energy: -303.481771 where: bonds (distance) C4'-P energy: -62.645 bonds (distance) P-C4' energy: -61.199 flat angles C4'-P-C4' energy: -62.550 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -74.478 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1210.803732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.803732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.203732 (E_RNA) where: Base-Base interactions energy: -709.588 where: short stacking energy: -285.239 Base-Backbone interact. energy: 0.984 local terms energy: -300.600045 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -57.913 flat angles C4'-P-C4' energy: -63.911 flat angles P-C4'-P energy: -49.370 tors. eta vs tors. theta energy: -80.501 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1161.271994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.271994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.871994 (E_RNA) where: Base-Base interactions energy: -687.491 where: short stacking energy: -278.817 Base-Backbone interact. energy: -2.467 local terms energy: -276.914182 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -60.921 flat angles P-C4'-P energy: -40.084 tors. eta vs tors. theta energy: -75.450 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1088.818938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.818938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.218938 (E_RNA) where: Base-Base interactions energy: -636.308 where: short stacking energy: -259.693 Base-Backbone interact. energy: -1.324 local terms energy: -294.587367 where: bonds (distance) C4'-P energy: -53.988 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -65.273 flat angles P-C4'-P energy: -42.687 tors. eta vs tors. theta energy: -78.799 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1014.160696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.160696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.560696 (E_RNA) where: Base-Base interactions energy: -570.810 where: short stacking energy: -233.190 Base-Backbone interact. energy: 0.593 local terms energy: -260.344262 where: bonds (distance) C4'-P energy: -56.837 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -61.551 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -52.634 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -873.375748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.375748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.375748 (E_RNA) where: Base-Base interactions energy: -502.230 where: short stacking energy: -223.040 Base-Backbone interact. energy: 0.215 local terms energy: -254.359925 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -60.856 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -58.707 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -756.619437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.619437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.019437 (E_RNA) where: Base-Base interactions energy: -395.870 where: short stacking energy: -185.462 Base-Backbone interact. energy: -1.215 local terms energy: -238.934677 where: bonds (distance) C4'-P energy: -57.662 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -57.657 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -684.696178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.696178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.096178 (E_RNA) where: Base-Base interactions energy: -379.698 where: short stacking energy: -166.745 Base-Backbone interact. energy: 0.605 local terms energy: -221.003307 where: bonds (distance) C4'-P energy: -56.120 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -23.741 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -741.389161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.389161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.989161 (E_RNA) where: Base-Base interactions energy: -391.944 where: short stacking energy: -155.782 Base-Backbone interact. energy: -1.585 local terms energy: -225.460637 where: bonds (distance) C4'-P energy: -54.638 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -57.007 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1319.827202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.827202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.027202 (E_RNA) where: Base-Base interactions energy: -790.339 where: short stacking energy: -312.425 Base-Backbone interact. energy: -0.755 local terms energy: -328.933447 where: bonds (distance) C4'-P energy: -58.519 bonds (distance) P-C4' energy: -56.844 flat angles C4'-P-C4' energy: -73.080 flat angles P-C4'-P energy: -46.332 tors. eta vs tors. theta energy: -94.159 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1249.083274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.083274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.083274 (E_RNA) where: Base-Base interactions energy: -727.652 where: short stacking energy: -308.216 Base-Backbone interact. energy: -0.615 local terms energy: -322.816529 where: bonds (distance) C4'-P energy: -58.436 bonds (distance) P-C4' energy: -59.306 flat angles C4'-P-C4' energy: -65.387 flat angles P-C4'-P energy: -47.985 tors. eta vs tors. theta energy: -91.702 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1188.284870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.284870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.284870 (E_RNA) where: Base-Base interactions energy: -679.971 where: short stacking energy: -274.360 Base-Backbone interact. energy: -1.134 local terms energy: -309.179347 where: bonds (distance) C4'-P energy: -66.273 bonds (distance) P-C4' energy: -60.171 flat angles C4'-P-C4' energy: -72.639 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -71.910 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1169.188578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.188578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.188578 (E_RNA) where: Base-Base interactions energy: -681.584 where: short stacking energy: -278.480 Base-Backbone interact. energy: -0.800 local terms energy: -288.804699 where: bonds (distance) C4'-P energy: -56.059 bonds (distance) P-C4' energy: -58.540 flat angles C4'-P-C4' energy: -54.253 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -79.070 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1109.754202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.754202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.554202 (E_RNA) where: Base-Base interactions energy: -653.005 where: short stacking energy: -271.121 Base-Backbone interact. energy: -1.012 local terms energy: -304.537001 where: bonds (distance) C4'-P energy: -48.761 bonds (distance) P-C4' energy: -57.849 flat angles C4'-P-C4' energy: -69.871 flat angles P-C4'-P energy: -42.436 tors. eta vs tors. theta energy: -85.619 Dist. restrs. and SS energy: -151.200 (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: 61 Temperature: 1.150000 Total energy: -1023.652808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.652808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.052808 (E_RNA) where: Base-Base interactions energy: -570.855 where: short stacking energy: -246.305 Base-Backbone interact. energy: 3.412 local terms energy: -272.609958 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -62.617 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -40.148 tors. eta vs tors. theta energy: -62.668 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -903.375651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.375651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.775651 (E_RNA) where: Base-Base interactions energy: -540.084 where: short stacking energy: -243.049 Base-Backbone interact. energy: 0.046 local terms energy: -251.737192 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -62.750 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -76.726 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -780.358728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.358728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.558728 (E_RNA) where: Base-Base interactions energy: -424.174 where: short stacking energy: -189.163 Base-Backbone interact. energy: -0.240 local terms energy: -237.145062 where: bonds (distance) C4'-P energy: -52.544 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -685.215161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.215161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.815161 (E_RNA) where: Base-Base interactions energy: -410.308 where: short stacking energy: -178.595 Base-Backbone interact. energy: 0.624 local terms energy: -189.130303 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -701.034608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.034608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.234608 (E_RNA) where: Base-Base interactions energy: -366.138 where: short stacking energy: -159.220 Base-Backbone interact. energy: -1.046 local terms energy: -215.051427 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -58.817 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1316.306688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.306688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.506688 (E_RNA) where: Base-Base interactions energy: -774.101 where: short stacking energy: -324.509 Base-Backbone interact. energy: -3.206 local terms energy: -339.199265 where: bonds (distance) C4'-P energy: -68.570 bonds (distance) P-C4' energy: -57.871 flat angles C4'-P-C4' energy: -69.593 flat angles P-C4'-P energy: -47.380 tors. eta vs tors. theta energy: -95.785 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1255.826344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.826344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.226344 (E_RNA) where: Base-Base interactions energy: -737.836 where: short stacking energy: -299.288 Base-Backbone interact. energy: -1.461 local terms energy: -314.928938 where: bonds (distance) C4'-P energy: -58.513 bonds (distance) P-C4' energy: -52.852 flat angles C4'-P-C4' energy: -71.223 flat angles P-C4'-P energy: -49.643 tors. eta vs tors. theta energy: -82.698 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1191.786300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.786300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.586300 (E_RNA) where: Base-Base interactions energy: -711.364 where: short stacking energy: -275.078 Base-Backbone interact. energy: 0.635 local terms energy: -284.856349 where: bonds (distance) C4'-P energy: -64.504 bonds (distance) P-C4' energy: -60.751 flat angles C4'-P-C4' energy: -58.076 flat angles P-C4'-P energy: -37.393 tors. eta vs tors. theta energy: -64.132 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1163.042503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.042503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.642503 (E_RNA) where: Base-Base interactions energy: -679.914 where: short stacking energy: -291.540 Base-Backbone interact. energy: -0.544 local terms energy: -288.183568 where: bonds (distance) C4'-P energy: -57.430 bonds (distance) P-C4' energy: -54.096 flat angles C4'-P-C4' energy: -60.576 flat angles P-C4'-P energy: -40.805 tors. eta vs tors. theta energy: -75.277 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1101.161875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.161875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.561875 (E_RNA) where: Base-Base interactions energy: -642.876 where: short stacking energy: -264.436 Base-Backbone interact. energy: -0.737 local terms energy: -300.948769 where: bonds (distance) C4'-P energy: -60.113 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -71.100 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -84.445 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1071.807702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.807702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.207702 (E_RNA) where: Base-Base interactions energy: -607.920 where: short stacking energy: -251.315 Base-Backbone interact. energy: -1.262 local terms energy: -279.025702 where: bonds (distance) C4'-P energy: -66.855 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -62.221 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -61.284 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -930.096553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.096553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.696553 (E_RNA) where: Base-Base interactions energy: -542.479 where: short stacking energy: -224.342 Base-Backbone interact. energy: -0.975 local terms energy: -273.242651 where: bonds (distance) C4'-P energy: -54.399 bonds (distance) P-C4' energy: -57.888 flat angles C4'-P-C4' energy: -64.482 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -60.900 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -786.735716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.735716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.535716 (E_RNA) where: Base-Base interactions energy: -441.846 where: short stacking energy: -207.147 Base-Backbone interact. energy: 0.566 local terms energy: -239.255408 where: bonds (distance) C4'-P energy: -55.507 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -52.569 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -54.060 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -767.736733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.736733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.736733 (E_RNA) where: Base-Base interactions energy: -419.424 where: short stacking energy: -190.713 Base-Backbone interact. energy: 3.614 local terms energy: -234.926088 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -58.494 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -653.244681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.244681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.244681 (E_RNA) where: Base-Base interactions energy: -341.516 where: short stacking energy: -142.477 Base-Backbone interact. energy: 0.219 local terms energy: -212.947244 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1319.912937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.912937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.112937 (E_RNA) where: Base-Base interactions energy: -799.305 where: short stacking energy: -307.794 Base-Backbone interact. energy: 3.182 local terms energy: -323.989958 where: bonds (distance) C4'-P energy: -64.585 bonds (distance) P-C4' energy: -54.228 flat angles C4'-P-C4' energy: -68.964 flat angles P-C4'-P energy: -52.591 tors. eta vs tors. theta energy: -83.621 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1280.182682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.182682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.382682 (E_RNA) where: Base-Base interactions energy: -750.065 where: short stacking energy: -315.734 Base-Backbone interact. energy: 1.062 local terms energy: -331.379839 where: bonds (distance) C4'-P energy: -56.590 bonds (distance) P-C4' energy: -61.156 flat angles C4'-P-C4' energy: -72.711 flat angles P-C4'-P energy: -51.867 tors. eta vs tors. theta energy: -89.056 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1186.934012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.934012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.534012 (E_RNA) where: Base-Base interactions energy: -689.048 where: short stacking energy: -268.545 Base-Backbone interact. energy: -2.374 local terms energy: -301.111241 where: bonds (distance) C4'-P energy: -60.865 bonds (distance) P-C4' energy: -60.510 flat angles C4'-P-C4' energy: -65.603 flat angles P-C4'-P energy: -42.588 tors. eta vs tors. theta energy: -71.545 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1188.802278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.802278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.602278 (E_RNA) where: Base-Base interactions energy: -689.367 where: short stacking energy: -292.835 Base-Backbone interact. energy: -1.812 local terms energy: -301.423911 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -62.427 flat angles C4'-P-C4' energy: -65.690 flat angles P-C4'-P energy: -45.098 tors. eta vs tors. theta energy: -80.345 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1113.343223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.343223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.543223 (E_RNA) where: Base-Base interactions energy: -668.169 where: short stacking energy: -280.249 Base-Backbone interact. energy: -0.788 local terms energy: -289.586734 where: bonds (distance) C4'-P energy: -63.441 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -41.089 tors. eta vs tors. theta energy: -77.741 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1086.975112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.975112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.575112 (E_RNA) where: Base-Base interactions energy: -623.619 where: short stacking energy: -258.186 Base-Backbone interact. energy: -1.802 local terms energy: -276.154420 where: bonds (distance) C4'-P energy: -56.596 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -66.900 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -69.726 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -911.392859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.392859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.992859 (E_RNA) where: Base-Base interactions energy: -540.825 where: short stacking energy: -216.910 Base-Backbone interact. energy: -1.655 local terms energy: -246.512695 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -51.968 flat angles C4'-P-C4' energy: -57.294 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -52.771 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -816.074725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.074725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.674725 (E_RNA) where: Base-Base interactions energy: -458.126 where: short stacking energy: -203.467 Base-Backbone interact. energy: -0.324 local terms energy: -244.224730 where: bonds (distance) C4'-P energy: -51.813 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -753.760019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.760019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.360019 (E_RNA) where: Base-Base interactions energy: -424.260 where: short stacking energy: -174.189 Base-Backbone interact. energy: 0.278 local terms energy: -207.377801 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -45.656 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -637.080067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.080067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.080067 (E_RNA) where: Base-Base interactions energy: -353.375 where: short stacking energy: -154.685 Base-Backbone interact. energy: -0.935 local terms energy: -183.769651 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -28.645 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1321.966439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.966439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.966439 (E_RNA) where: Base-Base interactions energy: -787.562 where: short stacking energy: -327.217 Base-Backbone interact. energy: -0.487 local terms energy: -335.917450 where: bonds (distance) C4'-P energy: -60.131 bonds (distance) P-C4' energy: -60.449 flat angles C4'-P-C4' energy: -68.814 flat angles P-C4'-P energy: -51.732 tors. eta vs tors. theta energy: -94.792 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1264.215354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.215354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.015354 (E_RNA) where: Base-Base interactions energy: -740.279 where: short stacking energy: -316.242 Base-Backbone interact. energy: -0.993 local terms energy: -326.743643 where: bonds (distance) C4'-P energy: -62.880 bonds (distance) P-C4' energy: -57.340 flat angles C4'-P-C4' energy: -74.622 flat angles P-C4'-P energy: -47.964 tors. eta vs tors. theta energy: -83.938 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1222.029054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.029054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.229054 (E_RNA) where: Base-Base interactions energy: -717.923 where: short stacking energy: -299.657 Base-Backbone interact. energy: 0.935 local terms energy: -305.241132 where: bonds (distance) C4'-P energy: -58.314 bonds (distance) P-C4' energy: -52.562 flat angles C4'-P-C4' energy: -64.681 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -85.463 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1170.432432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.432432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.432432 (E_RNA) where: Base-Base interactions energy: -698.124 where: short stacking energy: -264.491 Base-Backbone interact. energy: 1.778 local terms energy: -276.086533 where: bonds (distance) C4'-P energy: -58.631 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -57.807 flat angles P-C4'-P energy: -41.283 tors. eta vs tors. theta energy: -66.876 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1063.058205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.058205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.658205 (E_RNA) where: Base-Base interactions energy: -624.685 where: short stacking energy: -263.851 Base-Backbone interact. energy: -1.035 local terms energy: -278.938249 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -61.045 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -74.853 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1047.366131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.366131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.966131 (E_RNA) where: Base-Base interactions energy: -609.120 where: short stacking energy: -238.647 Base-Backbone interact. energy: -0.921 local terms energy: -251.924873 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -55.801 flat angles C4'-P-C4' energy: -65.062 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -54.987 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -881.815526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.815526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.815526 (E_RNA) where: Base-Base interactions energy: -504.202 where: short stacking energy: -208.419 Base-Backbone interact. energy: -1.419 local terms energy: -259.194035 where: bonds (distance) C4'-P energy: -54.579 bonds (distance) P-C4' energy: -55.533 flat angles C4'-P-C4' energy: -63.887 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -52.657 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -794.356404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.356404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.356404 (E_RNA) where: Base-Base interactions energy: -447.572 where: short stacking energy: -199.675 Base-Backbone interact. energy: -2.077 local terms energy: -227.707139 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -746.247050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.247050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.847050 (E_RNA) where: Base-Base interactions energy: -434.542 where: short stacking energy: -189.935 Base-Backbone interact. energy: -1.324 local terms energy: -187.981042 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -632.588205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.588205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.588205 (E_RNA) where: Base-Base interactions energy: -335.223 where: short stacking energy: -153.363 Base-Backbone interact. energy: -0.860 local terms energy: -206.505506 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -26.549 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1308.258156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.258156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.658156 (E_RNA) where: Base-Base interactions energy: -782.560 where: short stacking energy: -324.463 Base-Backbone interact. energy: -2.077 local terms energy: -322.020909 where: bonds (distance) C4'-P energy: -60.877 bonds (distance) P-C4' energy: -58.703 flat angles C4'-P-C4' energy: -65.675 flat angles P-C4'-P energy: -43.180 tors. eta vs tors. theta energy: -93.586 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1251.818230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.818230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.818230 (E_RNA) where: Base-Base interactions energy: -745.901 where: short stacking energy: -301.068 Base-Backbone interact. energy: -0.614 local terms energy: -307.303632 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -63.199 flat angles C4'-P-C4' energy: -65.285 flat angles P-C4'-P energy: -52.117 tors. eta vs tors. theta energy: -80.566 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1201.015333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.015333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.615333 (E_RNA) where: Base-Base interactions energy: -716.305 where: short stacking energy: -295.821 Base-Backbone interact. energy: -1.577 local terms energy: -288.733045 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -55.182 flat angles C4'-P-C4' energy: -71.064 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -72.580 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1187.175147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.175147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.575147 (E_RNA) where: Base-Base interactions energy: -679.698 where: short stacking energy: -280.409 Base-Backbone interact. energy: -1.397 local terms energy: -304.480312 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -61.266 flat angles C4'-P-C4' energy: -68.234 flat angles P-C4'-P energy: -47.407 tors. eta vs tors. theta energy: -74.962 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1090.081777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.081777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.481777 (E_RNA) where: Base-Base interactions energy: -636.065 where: short stacking energy: -268.881 Base-Backbone interact. energy: -0.757 local terms energy: -296.660404 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -60.276 flat angles C4'-P-C4' energy: -64.023 flat angles P-C4'-P energy: -45.995 tors. eta vs tors. theta energy: -76.638 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1112.019497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.019497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.619497 (E_RNA) where: Base-Base interactions energy: -654.227 where: short stacking energy: -269.590 Base-Backbone interact. energy: 1.011 local terms energy: -282.403676 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -55.923 flat angles C4'-P-C4' energy: -69.579 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -72.444 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -867.820848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.820848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.220848 (E_RNA) where: Base-Base interactions energy: -502.481 where: short stacking energy: -205.980 Base-Backbone interact. energy: -0.507 local terms energy: -244.233110 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -63.457 flat angles P-C4'-P energy: -45.364 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -791.717472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.717472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.517472 (E_RNA) where: Base-Base interactions energy: -451.257 where: short stacking energy: -195.225 Base-Backbone interact. energy: -0.549 local terms energy: -224.711715 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -742.626438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.626438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.226438 (E_RNA) where: Base-Base interactions energy: -405.072 where: short stacking energy: -183.694 Base-Backbone interact. energy: 0.737 local terms energy: -215.891860 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -53.663 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -637.705767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.705767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.305767 (E_RNA) where: Base-Base interactions energy: -351.241 where: short stacking energy: -173.801 Base-Backbone interact. energy: 0.023 local terms energy: -200.088003 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -32.159 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1291.323962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.323962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.123962 (E_RNA) where: Base-Base interactions energy: -752.337 where: short stacking energy: -303.724 Base-Backbone interact. energy: -0.582 local terms energy: -342.204822 where: bonds (distance) C4'-P energy: -69.797 bonds (distance) P-C4' energy: -67.855 flat angles C4'-P-C4' energy: -65.091 flat angles P-C4'-P energy: -50.376 tors. eta vs tors. theta energy: -89.087 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1284.177538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.177538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.777538 (E_RNA) where: Base-Base interactions energy: -769.048 where: short stacking energy: -310.718 Base-Backbone interact. energy: -0.227 local terms energy: -320.501593 where: bonds (distance) C4'-P energy: -58.415 bonds (distance) P-C4' energy: -61.363 flat angles C4'-P-C4' energy: -67.229 flat angles P-C4'-P energy: -46.833 tors. eta vs tors. theta energy: -86.661 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1221.345669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.345669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.345669 (E_RNA) where: Base-Base interactions energy: -711.767 where: short stacking energy: -289.279 Base-Backbone interact. energy: -0.127 local terms energy: -311.451427 where: bonds (distance) C4'-P energy: -60.488 bonds (distance) P-C4' energy: -62.312 flat angles C4'-P-C4' energy: -63.157 flat angles P-C4'-P energy: -44.879 tors. eta vs tors. theta energy: -80.615 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1181.788049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.788049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.788049 (E_RNA) where: Base-Base interactions energy: -679.508 where: short stacking energy: -285.499 Base-Backbone interact. energy: 0.336 local terms energy: -313.616590 where: bonds (distance) C4'-P energy: -56.997 bonds (distance) P-C4' energy: -59.136 flat angles C4'-P-C4' energy: -70.210 flat angles P-C4'-P energy: -43.845 tors. eta vs tors. theta energy: -83.429 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1114.722190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.722190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.122190 (E_RNA) where: Base-Base interactions energy: -650.097 where: short stacking energy: -281.090 Base-Backbone interact. energy: -0.886 local terms energy: -280.138554 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -56.281 flat angles C4'-P-C4' energy: -65.939 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -74.303 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1082.615985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.615985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.615985 (E_RNA) where: Base-Base interactions energy: -641.324 where: short stacking energy: -257.909 Base-Backbone interact. energy: -1.310 local terms energy: -286.981430 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -62.575 flat angles C4'-P-C4' energy: -64.605 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -77.266 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -859.845843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.845843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.445843 (E_RNA) where: Base-Base interactions energy: -486.639 where: short stacking energy: -205.196 Base-Backbone interact. energy: 1.933 local terms energy: -252.739410 where: bonds (distance) C4'-P energy: -49.392 bonds (distance) P-C4' energy: -55.500 flat angles C4'-P-C4' energy: -54.263 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -53.635 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -793.216097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.216097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.416097 (E_RNA) where: Base-Base interactions energy: -430.278 where: short stacking energy: -200.605 Base-Backbone interact. energy: -0.769 local terms energy: -243.368892 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -53.170 flat angles C4'-P-C4' energy: -61.065 flat angles P-C4'-P energy: -41.830 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -724.870409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.870409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.870409 (E_RNA) where: Base-Base interactions energy: -388.243 where: short stacking energy: -166.618 Base-Backbone interact. energy: 2.138 local terms energy: -221.765395 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -55.029 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -38.723 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -644.681149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.681149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.081149 (E_RNA) where: Base-Base interactions energy: -350.637 where: short stacking energy: -148.599 Base-Backbone interact. energy: -1.785 local terms energy: -207.658753 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -31.941 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1305.849641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.849641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.649641 (E_RNA) where: Base-Base interactions energy: -777.492 where: short stacking energy: -299.712 Base-Backbone interact. energy: -1.422 local terms energy: -330.735559 where: bonds (distance) C4'-P energy: -62.394 bonds (distance) P-C4' energy: -62.927 flat angles C4'-P-C4' energy: -71.108 flat angles P-C4'-P energy: -49.437 tors. eta vs tors. theta energy: -84.871 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1292.840522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.840522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.440522 (E_RNA) where: Base-Base interactions energy: -773.807 where: short stacking energy: -328.085 Base-Backbone interact. energy: -1.330 local terms energy: -323.303677 where: bonds (distance) C4'-P energy: -54.073 bonds (distance) P-C4' energy: -61.890 flat angles C4'-P-C4' energy: -66.813 flat angles P-C4'-P energy: -50.092 tors. eta vs tors. theta energy: -90.436 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1206.863523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.863523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.263523 (E_RNA) where: Base-Base interactions energy: -692.084 where: short stacking energy: -293.835 Base-Backbone interact. energy: -0.484 local terms energy: -312.695288 where: bonds (distance) C4'-P energy: -56.941 bonds (distance) P-C4' energy: -57.872 flat angles C4'-P-C4' energy: -69.152 flat angles P-C4'-P energy: -46.622 tors. eta vs tors. theta energy: -82.108 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1173.965309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.965309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.965309 (E_RNA) where: Base-Base interactions energy: -707.082 where: short stacking energy: -265.153 Base-Backbone interact. energy: -1.634 local terms energy: -267.249875 where: bonds (distance) C4'-P energy: -59.820 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -60.561 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -69.830 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1086.809155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.809155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.409155 (E_RNA) where: Base-Base interactions energy: -615.649 where: short stacking energy: -254.938 Base-Backbone interact. energy: -1.495 local terms energy: -293.265365 where: bonds (distance) C4'-P energy: -58.405 bonds (distance) P-C4' energy: -57.515 flat angles C4'-P-C4' energy: -71.546 flat angles P-C4'-P energy: -39.080 tors. eta vs tors. theta energy: -66.719 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1057.029596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.029596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.029596 (E_RNA) where: Base-Base interactions energy: -615.540 where: short stacking energy: -250.988 Base-Backbone interact. energy: -1.883 local terms energy: -286.605995 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -58.852 flat angles C4'-P-C4' energy: -67.750 flat angles P-C4'-P energy: -42.773 tors. eta vs tors. theta energy: -73.127 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -860.456659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.456659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.856659 (E_RNA) where: Base-Base interactions energy: -484.090 where: short stacking energy: -176.344 Base-Backbone interact. energy: -1.425 local terms energy: -254.341768 where: bonds (distance) C4'-P energy: -58.363 bonds (distance) P-C4' energy: -55.509 flat angles C4'-P-C4' energy: -63.185 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -43.805 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -736.218938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.218938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.818938 (E_RNA) where: Base-Base interactions energy: -386.040 where: short stacking energy: -165.670 Base-Backbone interact. energy: -2.448 local terms energy: -225.330308 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -58.514 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -770.392649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.392649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.992649 (E_RNA) where: Base-Base interactions energy: -414.347 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.665 local terms energy: -232.980952 where: bonds (distance) C4'-P energy: -57.275 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -52.606 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -653.385994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.385994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.785994 (E_RNA) where: Base-Base interactions energy: -338.796 where: short stacking energy: -164.439 Base-Backbone interact. energy: -1.224 local terms energy: -228.765635 where: bonds (distance) C4'-P energy: -55.118 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -59.372 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1331.662529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.662529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.062529 (E_RNA) where: Base-Base interactions energy: -781.388 where: short stacking energy: -324.992 Base-Backbone interact. energy: -1.056 local terms energy: -347.618577 where: bonds (distance) C4'-P energy: -62.186 bonds (distance) P-C4' energy: -66.276 flat angles C4'-P-C4' energy: -75.428 flat angles P-C4'-P energy: -51.706 tors. eta vs tors. theta energy: -92.023 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1273.336317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.336317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.736317 (E_RNA) where: Base-Base interactions energy: -757.548 where: short stacking energy: -293.169 Base-Backbone interact. energy: 1.343 local terms energy: -315.530542 where: bonds (distance) C4'-P energy: -55.633 bonds (distance) P-C4' energy: -56.230 flat angles C4'-P-C4' energy: -67.066 flat angles P-C4'-P energy: -53.675 tors. eta vs tors. theta energy: -82.927 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1204.750070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.750070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.350070 (E_RNA) where: Base-Base interactions energy: -706.798 where: short stacking energy: -275.947 Base-Backbone interact. energy: -0.747 local terms energy: -311.804653 where: bonds (distance) C4'-P energy: -59.063 bonds (distance) P-C4' energy: -66.524 flat angles C4'-P-C4' energy: -64.026 flat angles P-C4'-P energy: -43.384 tors. eta vs tors. theta energy: -78.808 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1156.634263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.634263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.434263 (E_RNA) where: Base-Base interactions energy: -678.482 where: short stacking energy: -279.385 Base-Backbone interact. energy: -1.656 local terms energy: -280.297119 where: bonds (distance) C4'-P energy: -52.508 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -58.319 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -77.825 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1090.507959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.507959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.907959 (E_RNA) where: Base-Base interactions energy: -650.586 where: short stacking energy: -266.014 Base-Backbone interact. energy: -0.347 local terms energy: -255.974287 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -51.146 flat angles C4'-P-C4' energy: -61.062 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -69.443 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1075.325268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.325268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.725268 (E_RNA) where: Base-Base interactions energy: -636.526 where: short stacking energy: -266.797 Base-Backbone interact. energy: -0.387 local terms energy: -281.811506 where: bonds (distance) C4'-P energy: -48.516 bonds (distance) P-C4' energy: -57.808 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -80.088 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -854.829605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.829605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.429605 (E_RNA) where: Base-Base interactions energy: -501.985 where: short stacking energy: -214.020 Base-Backbone interact. energy: -1.255 local terms energy: -238.189687 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -52.497 flat angles C4'-P-C4' energy: -67.988 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -799.954334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.954334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.554334 (E_RNA) where: Base-Base interactions energy: -442.612 where: short stacking energy: -199.299 Base-Backbone interact. energy: 2.449 local terms energy: -237.391690 where: bonds (distance) C4'-P energy: -52.772 bonds (distance) P-C4' energy: -55.064 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -762.193942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.193942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.793942 (E_RNA) where: Base-Base interactions energy: -428.521 where: short stacking energy: -179.474 Base-Backbone interact. energy: 0.394 local terms energy: -211.667658 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -636.324805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.324805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.724805 (E_RNA) where: Base-Base interactions energy: -361.251 where: short stacking energy: -148.418 Base-Backbone interact. energy: -3.821 local terms energy: -186.653562 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1330.615859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.615859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.015859 (E_RNA) where: Base-Base interactions energy: -802.913 where: short stacking energy: -310.491 Base-Backbone interact. energy: -2.191 local terms energy: -323.912029 where: bonds (distance) C4'-P energy: -62.456 bonds (distance) P-C4' energy: -59.324 flat angles C4'-P-C4' energy: -65.135 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -92.673 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1267.901743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.901743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.301743 (E_RNA) where: Base-Base interactions energy: -750.695 where: short stacking energy: -298.266 Base-Backbone interact. energy: 1.337 local terms energy: -316.944155 where: bonds (distance) C4'-P energy: -64.642 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -67.067 flat angles P-C4'-P energy: -46.104 tors. eta vs tors. theta energy: -83.621 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1222.874066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.874066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.074066 (E_RNA) where: Base-Base interactions energy: -719.035 where: short stacking energy: -301.574 Base-Backbone interact. energy: 5.092 local terms energy: -309.130698 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -56.201 flat angles C4'-P-C4' energy: -70.970 flat angles P-C4'-P energy: -50.082 tors. eta vs tors. theta energy: -83.126 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1175.785240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.785240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.785240 (E_RNA) where: Base-Base interactions energy: -690.684 where: short stacking energy: -279.813 Base-Backbone interact. energy: 1.384 local terms energy: -288.484832 where: bonds (distance) C4'-P energy: -53.273 bonds (distance) P-C4' energy: -59.449 flat angles C4'-P-C4' energy: -64.665 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -76.872 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1096.578406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.578406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.178406 (E_RNA) where: Base-Base interactions energy: -613.647 where: short stacking energy: -256.432 Base-Backbone interact. energy: -0.879 local terms energy: -296.652552 where: bonds (distance) C4'-P energy: -54.314 bonds (distance) P-C4' energy: -63.824 flat angles C4'-P-C4' energy: -69.317 flat angles P-C4'-P energy: -38.436 tors. eta vs tors. theta energy: -70.761 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1108.864798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.864798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.464798 (E_RNA) where: Base-Base interactions energy: -659.709 where: short stacking energy: -273.537 Base-Backbone interact. energy: 0.363 local terms energy: -300.118381 where: bonds (distance) C4'-P energy: -66.419 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -69.815 flat angles P-C4'-P energy: -38.234 tors. eta vs tors. theta energy: -77.420 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -870.206159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.206159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.406159 (E_RNA) where: Base-Base interactions energy: -500.195 where: short stacking energy: -209.926 Base-Backbone interact. energy: -0.527 local terms energy: -250.684630 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -65.555 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: -58.410 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -775.720297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.720297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.720297 (E_RNA) where: Base-Base interactions energy: -428.116 where: short stacking energy: -199.923 Base-Backbone interact. energy: -0.215 local terms energy: -230.389578 where: bonds (distance) C4'-P energy: -57.048 bonds (distance) P-C4' energy: -55.861 flat angles C4'-P-C4' energy: -53.082 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -831.688928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.688928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.288928 (E_RNA) where: Base-Base interactions energy: -466.939 where: short stacking energy: -192.794 Base-Backbone interact. energy: -0.230 local terms energy: -242.120018 where: bonds (distance) C4'-P energy: -57.707 bonds (distance) P-C4' energy: -53.512 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -47.174 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -651.011996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.011996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.211996 (E_RNA) where: Base-Base interactions energy: -354.556 where: short stacking energy: -155.162 Base-Backbone interact. energy: -1.434 local terms energy: -185.222104 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -23.783 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1280.555315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.555315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.755315 (E_RNA) where: Base-Base interactions energy: -763.734 where: short stacking energy: -313.483 Base-Backbone interact. energy: -0.822 local terms energy: -316.199515 where: bonds (distance) C4'-P energy: -69.344 bonds (distance) P-C4' energy: -58.730 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -49.749 tors. eta vs tors. theta energy: -87.955 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1299.247214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.247214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.847214 (E_RNA) where: Base-Base interactions energy: -789.773 where: short stacking energy: -300.887 Base-Backbone interact. energy: -0.405 local terms energy: -314.669332 where: bonds (distance) C4'-P energy: -49.796 bonds (distance) P-C4' energy: -62.256 flat angles C4'-P-C4' energy: -72.111 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -91.486 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1219.408171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.408171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.608171 (E_RNA) where: Base-Base interactions energy: -722.795 where: short stacking energy: -303.280 Base-Backbone interact. energy: 1.624 local terms energy: -298.437173 where: bonds (distance) C4'-P energy: -54.110 bonds (distance) P-C4' energy: -54.017 flat angles C4'-P-C4' energy: -66.026 flat angles P-C4'-P energy: -46.313 tors. eta vs tors. theta energy: -77.971 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1206.758226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.758226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.958226 (E_RNA) where: Base-Base interactions energy: -711.849 where: short stacking energy: -286.165 Base-Backbone interact. energy: -0.950 local terms energy: -294.159224 where: bonds (distance) C4'-P energy: -55.949 bonds (distance) P-C4' energy: -57.545 flat angles C4'-P-C4' energy: -57.868 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -79.609 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1141.734737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.734737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.334737 (E_RNA) where: Base-Base interactions energy: -695.241 where: short stacking energy: -273.606 Base-Backbone interact. energy: -0.458 local terms energy: -287.635839 where: bonds (distance) C4'-P energy: -50.872 bonds (distance) P-C4' energy: -56.477 flat angles C4'-P-C4' energy: -60.764 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -81.140 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1069.526778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.526778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.926778 (E_RNA) where: Base-Base interactions energy: -624.249 where: short stacking energy: -244.342 Base-Backbone interact. energy: 3.661 local terms energy: -265.338746 where: bonds (distance) C4'-P energy: -53.627 bonds (distance) P-C4' energy: -53.374 flat angles C4'-P-C4' energy: -68.343 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -71.178 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -875.224651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.224651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.424651 (E_RNA) where: Base-Base interactions energy: -497.072 where: short stacking energy: -218.157 Base-Backbone interact. energy: -1.985 local terms energy: -257.367664 where: bonds (distance) C4'-P energy: -53.399 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -64.693 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -869.644556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.644556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.044556 (E_RNA) where: Base-Base interactions energy: -508.579 where: short stacking energy: -225.083 Base-Backbone interact. energy: -0.518 local terms energy: -248.947224 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -57.446 flat angles C4'-P-C4' energy: -61.549 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -56.929 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -775.271421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.271421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.471421 (E_RNA) where: Base-Base interactions energy: -426.000 where: short stacking energy: -197.666 Base-Backbone interact. energy: -0.997 local terms energy: -229.474957 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -58.656 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -710.296593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.296593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.096593 (E_RNA) where: Base-Base interactions energy: -405.571 where: short stacking energy: -148.110 Base-Backbone interact. energy: 5.023 local terms energy: -194.548411 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1282.226909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.226909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.426909 (E_RNA) where: Base-Base interactions energy: -776.301 where: short stacking energy: -315.935 Base-Backbone interact. energy: 1.244 local terms energy: -307.369550 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -63.114 flat angles C4'-P-C4' energy: -65.273 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -81.314 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1301.206175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.206175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.606175 (E_RNA) where: Base-Base interactions energy: -771.734 where: short stacking energy: -320.262 Base-Backbone interact. energy: -1.759 local terms energy: -326.113441 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -53.458 flat angles C4'-P-C4' energy: -71.216 flat angles P-C4'-P energy: -51.480 tors. eta vs tors. theta energy: -98.109 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1195.886724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.886724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.286724 (E_RNA) where: Base-Base interactions energy: -691.309 where: short stacking energy: -293.153 Base-Backbone interact. energy: -0.079 local terms energy: -302.899005 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -61.721 flat angles C4'-P-C4' energy: -68.403 flat angles P-C4'-P energy: -47.732 tors. eta vs tors. theta energy: -79.124 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1202.926782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.926782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.326782 (E_RNA) where: Base-Base interactions energy: -692.407 where: short stacking energy: -264.622 Base-Backbone interact. energy: 2.409 local terms energy: -311.329545 where: bonds (distance) C4'-P energy: -61.302 bonds (distance) P-C4' energy: -67.386 flat angles C4'-P-C4' energy: -65.509 flat angles P-C4'-P energy: -39.679 tors. eta vs tors. theta energy: -77.454 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1124.304303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.304303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.504303 (E_RNA) where: Base-Base interactions energy: -688.145 where: short stacking energy: -273.717 Base-Backbone interact. energy: 0.041 local terms energy: -281.400410 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -58.664 flat angles C4'-P-C4' energy: -57.110 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -83.734 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1037.688613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.688613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.088613 (E_RNA) where: Base-Base interactions energy: -601.395 where: short stacking energy: -242.035 Base-Backbone interact. energy: 2.164 local terms energy: -263.857320 where: bonds (distance) C4'-P energy: -60.457 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -65.614 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -58.701 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -850.623784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.623784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.023784 (E_RNA) where: Base-Base interactions energy: -472.309 where: short stacking energy: -204.394 Base-Backbone interact. energy: -0.890 local terms energy: -256.824571 where: bonds (distance) C4'-P energy: -52.529 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -61.961 flat angles P-C4'-P energy: -39.230 tors. eta vs tors. theta energy: -56.549 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -823.371980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.371980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.371980 (E_RNA) where: Base-Base interactions energy: -465.340 where: short stacking energy: -200.899 Base-Backbone interact. energy: -1.602 local terms energy: -239.429172 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -57.606 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -721.562686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.562686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.762686 (E_RNA) where: Base-Base interactions energy: -377.509 where: short stacking energy: -170.096 Base-Backbone interact. energy: -1.756 local terms energy: -223.498157 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -61.379 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -732.156591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.156591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.156591 (E_RNA) where: Base-Base interactions energy: -409.963 where: short stacking energy: -176.737 Base-Backbone interact. energy: -0.549 local terms energy: -204.643933 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1311.412290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.412290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.612290 (E_RNA) where: Base-Base interactions energy: -768.453 where: short stacking energy: -313.039 Base-Backbone interact. energy: -1.064 local terms energy: -342.095560 where: bonds (distance) C4'-P energy: -61.495 bonds (distance) P-C4' energy: -64.410 flat angles C4'-P-C4' energy: -63.446 flat angles P-C4'-P energy: -57.058 tors. eta vs tors. theta energy: -95.687 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1255.927758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.927758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.127758 (E_RNA) where: Base-Base interactions energy: -732.267 where: short stacking energy: -290.943 Base-Backbone interact. energy: -1.665 local terms energy: -322.196062 where: bonds (distance) C4'-P energy: -53.635 bonds (distance) P-C4' energy: -67.082 flat angles C4'-P-C4' energy: -70.066 flat angles P-C4'-P energy: -53.215 tors. eta vs tors. theta energy: -78.199 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1213.227746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.227746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.227746 (E_RNA) where: Base-Base interactions energy: -707.541 where: short stacking energy: -283.850 Base-Backbone interact. energy: -0.991 local terms energy: -306.696004 where: bonds (distance) C4'-P energy: -55.073 bonds (distance) P-C4' energy: -60.012 flat angles C4'-P-C4' energy: -62.565 flat angles P-C4'-P energy: -47.273 tors. eta vs tors. theta energy: -81.772 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1185.234000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.234000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.834000 (E_RNA) where: Base-Base interactions energy: -703.683 where: short stacking energy: -290.355 Base-Backbone interact. energy: -0.891 local terms energy: -286.260406 where: bonds (distance) C4'-P energy: -55.783 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -60.774 flat angles P-C4'-P energy: -46.450 tors. eta vs tors. theta energy: -72.885 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1095.568329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.568329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.768329 (E_RNA) where: Base-Base interactions energy: -641.191 where: short stacking energy: -247.613 Base-Backbone interact. energy: -2.423 local terms energy: -270.154185 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -59.740 flat angles C4'-P-C4' energy: -55.106 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -64.797 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1130.751015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.751015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.151015 (E_RNA) where: Base-Base interactions energy: -677.154 where: short stacking energy: -279.825 Base-Backbone interact. energy: -1.582 local terms energy: -295.415299 where: bonds (distance) C4'-P energy: -55.257 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -60.716 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -89.473 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -835.551888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.551888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.151888 (E_RNA) where: Base-Base interactions energy: -451.434 where: short stacking energy: -195.059 Base-Backbone interact. energy: -1.032 local terms energy: -260.685403 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -59.398 flat angles C4'-P-C4' energy: -63.690 flat angles P-C4'-P energy: -47.740 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -773.636876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.636876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.036876 (E_RNA) where: Base-Base interactions energy: -420.439 where: short stacking energy: -182.255 Base-Backbone interact. energy: -2.252 local terms energy: -239.346040 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -61.877 flat angles C4'-P-C4' energy: -55.739 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -714.308623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.308623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.908623 (E_RNA) where: Base-Base interactions energy: -393.422 where: short stacking energy: -160.630 Base-Backbone interact. energy: -2.921 local terms energy: -195.566573 where: bonds (distance) C4'-P energy: -46.173 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -24.062 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -723.517033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.517033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.917033 (E_RNA) where: Base-Base interactions energy: -400.543 where: short stacking energy: -175.551 Base-Backbone interact. energy: 2.627 local terms energy: -205.000418 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -27.787 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1304.893311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.893311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.293311 (E_RNA) where: Base-Base interactions energy: -769.065 where: short stacking energy: -315.998 Base-Backbone interact. energy: -2.013 local terms energy: -332.215389 where: bonds (distance) C4'-P energy: -64.193 bonds (distance) P-C4' energy: -54.900 flat angles C4'-P-C4' energy: -73.479 flat angles P-C4'-P energy: -48.314 tors. eta vs tors. theta energy: -91.330 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1229.892365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.892365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.292365 (E_RNA) where: Base-Base interactions energy: -712.459 where: short stacking energy: -291.174 Base-Backbone interact. energy: 3.367 local terms energy: -328.200453 where: bonds (distance) C4'-P energy: -58.888 bonds (distance) P-C4' energy: -60.748 flat angles C4'-P-C4' energy: -66.242 flat angles P-C4'-P energy: -55.245 tors. eta vs tors. theta energy: -87.078 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1232.223591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.223591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.823591 (E_RNA) where: Base-Base interactions energy: -726.626 where: short stacking energy: -307.454 Base-Backbone interact. energy: -1.511 local terms energy: -309.686461 where: bonds (distance) C4'-P energy: -60.304 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -72.578 flat angles P-C4'-P energy: -48.944 tors. eta vs tors. theta energy: -87.650 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1194.216610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.216610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.216610 (E_RNA) where: Base-Base interactions energy: -701.074 where: short stacking energy: -285.782 Base-Backbone interact. energy: 0.906 local terms energy: -296.049175 where: bonds (distance) C4'-P energy: -64.647 bonds (distance) P-C4' energy: -60.648 flat angles C4'-P-C4' energy: -63.970 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -77.445 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1100.545878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.545878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.545878 (E_RNA) where: Base-Base interactions energy: -636.846 where: short stacking energy: -267.070 Base-Backbone interact. energy: -0.702 local terms energy: -273.998016 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -51.156 flat angles C4'-P-C4' energy: -58.717 flat angles P-C4'-P energy: -40.975 tors. eta vs tors. theta energy: -75.405 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1109.376698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.376698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.976698 (E_RNA) where: Base-Base interactions energy: -652.152 where: short stacking energy: -285.146 Base-Backbone interact. energy: -1.864 local terms energy: -296.960753 where: bonds (distance) C4'-P energy: -52.155 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -66.342 flat angles P-C4'-P energy: -40.750 tors. eta vs tors. theta energy: -86.882 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -820.485595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.485595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.085595 (E_RNA) where: Base-Base interactions energy: -463.732 where: short stacking energy: -209.739 Base-Backbone interact. energy: -0.529 local terms energy: -242.824295 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -55.657 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -769.828784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.828784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.228784 (E_RNA) where: Base-Base interactions energy: -416.493 where: short stacking energy: -172.558 Base-Backbone interact. energy: -1.508 local terms energy: -231.228066 where: bonds (distance) C4'-P energy: -58.326 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -42.477 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -692.180450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.180450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.380450 (E_RNA) where: Base-Base interactions energy: -357.378 where: short stacking energy: -145.072 Base-Backbone interact. energy: 2.180 local terms energy: -218.181556 where: bonds (distance) C4'-P energy: -45.697 bonds (distance) P-C4' energy: -63.026 flat angles C4'-P-C4' energy: -59.267 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -17.523 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -690.269306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.269306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.469306 (E_RNA) where: Base-Base interactions energy: -370.448 where: short stacking energy: -160.323 Base-Backbone interact. energy: -1.619 local terms energy: -199.402182 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -12.353 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1318.389723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.389723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.589723 (E_RNA) where: Base-Base interactions energy: -780.380 where: short stacking energy: -315.673 Base-Backbone interact. energy: -1.173 local terms energy: -337.036533 where: bonds (distance) C4'-P energy: -62.070 bonds (distance) P-C4' energy: -59.518 flat angles C4'-P-C4' energy: -69.821 flat angles P-C4'-P energy: -48.472 tors. eta vs tors. theta energy: -97.156 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1238.073601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.073601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.273601 (E_RNA) where: Base-Base interactions energy: -718.444 where: short stacking energy: -292.996 Base-Backbone interact. energy: -2.492 local terms energy: -317.338016 where: bonds (distance) C4'-P energy: -62.818 bonds (distance) P-C4' energy: -56.332 flat angles C4'-P-C4' energy: -70.816 flat angles P-C4'-P energy: -51.292 tors. eta vs tors. theta energy: -76.080 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1217.178196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.178196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.178196 (E_RNA) where: Base-Base interactions energy: -716.292 where: short stacking energy: -297.523 Base-Backbone interact. energy: -2.512 local terms energy: -300.373809 where: bonds (distance) C4'-P energy: -59.784 bonds (distance) P-C4' energy: -54.972 flat angles C4'-P-C4' energy: -59.505 flat angles P-C4'-P energy: -51.030 tors. eta vs tors. theta energy: -75.083 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1183.460472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.460472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.260472 (E_RNA) where: Base-Base interactions energy: -678.552 where: short stacking energy: -296.250 Base-Backbone interact. energy: -0.583 local terms energy: -308.124850 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -71.095 flat angles C4'-P-C4' energy: -69.935 flat angles P-C4'-P energy: -38.487 tors. eta vs tors. theta energy: -83.435 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1113.555678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.555678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.155678 (E_RNA) where: Base-Base interactions energy: -631.224 where: short stacking energy: -272.399 Base-Backbone interact. energy: 0.844 local terms energy: -297.775533 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -60.653 flat angles C4'-P-C4' energy: -70.741 flat angles P-C4'-P energy: -39.532 tors. eta vs tors. theta energy: -74.957 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1117.004746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.004746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.204746 (E_RNA) where: Base-Base interactions energy: -681.915 where: short stacking energy: -275.790 Base-Backbone interact. energy: -0.927 local terms energy: -279.363446 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -65.838 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -81.128 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -896.419086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.419086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.819086 (E_RNA) where: Base-Base interactions energy: -541.788 where: short stacking energy: -260.513 Base-Backbone interact. energy: -1.719 local terms energy: -232.312833 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -58.814 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -759.003769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.003769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.203769 (E_RNA) where: Base-Base interactions energy: -405.220 where: short stacking energy: -162.409 Base-Backbone interact. energy: -2.668 local terms energy: -232.315793 where: bonds (distance) C4'-P energy: -53.175 bonds (distance) P-C4' energy: -59.845 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -37.958 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -762.482540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.482540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.882540 (E_RNA) where: Base-Base interactions energy: -420.498 where: short stacking energy: -175.133 Base-Backbone interact. energy: -0.140 local terms energy: -221.244072 where: bonds (distance) C4'-P energy: -57.036 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -710.940757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.940757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.140757 (E_RNA) where: Base-Base interactions energy: -380.349 where: short stacking energy: -152.260 Base-Backbone interact. energy: 0.891 local terms energy: -212.683265 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -57.772 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -45.062 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1324.133831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.133831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.533831 (E_RNA) where: Base-Base interactions energy: -785.275 where: short stacking energy: -321.025 Base-Backbone interact. energy: 3.142 local terms energy: -340.400824 where: bonds (distance) C4'-P energy: -62.228 bonds (distance) P-C4' energy: -62.289 flat angles C4'-P-C4' energy: -76.869 flat angles P-C4'-P energy: -41.280 tors. eta vs tors. theta energy: -97.735 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1262.015236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.015236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.815236 (E_RNA) where: Base-Base interactions energy: -756.954 where: short stacking energy: -317.297 Base-Backbone interact. energy: 0.519 local terms energy: -309.379651 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -59.117 flat angles C4'-P-C4' energy: -72.966 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -89.040 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1201.795625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.795625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.595625 (E_RNA) where: Base-Base interactions energy: -698.914 where: short stacking energy: -294.097 Base-Backbone interact. energy: -3.718 local terms energy: -302.964225 where: bonds (distance) C4'-P energy: -58.203 bonds (distance) P-C4' energy: -65.747 flat angles C4'-P-C4' energy: -65.175 flat angles P-C4'-P energy: -39.911 tors. eta vs tors. theta energy: -73.927 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1202.871146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.871146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.271146 (E_RNA) where: Base-Base interactions energy: -702.556 where: short stacking energy: -277.483 Base-Backbone interact. energy: -1.500 local terms energy: -306.214329 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -62.175 flat angles C4'-P-C4' energy: -68.581 flat angles P-C4'-P energy: -53.103 tors. eta vs tors. theta energy: -75.840 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1101.160904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.160904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.160904 (E_RNA) where: Base-Base interactions energy: -649.458 where: short stacking energy: -262.421 Base-Backbone interact. energy: -1.090 local terms energy: -279.613488 where: bonds (distance) C4'-P energy: -64.855 bonds (distance) P-C4' energy: -57.801 flat angles C4'-P-C4' energy: -51.631 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -64.332 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1115.151759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.151759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.151759 (E_RNA) where: Base-Base interactions energy: -676.369 where: short stacking energy: -278.792 Base-Backbone interact. energy: -1.489 local terms energy: -284.292932 where: bonds (distance) C4'-P energy: -50.815 bonds (distance) P-C4' energy: -54.742 flat angles C4'-P-C4' energy: -61.098 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -89.331 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -880.282993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.282993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.882993 (E_RNA) where: Base-Base interactions energy: -512.207 where: short stacking energy: -214.236 Base-Backbone interact. energy: -0.328 local terms energy: -254.347628 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -59.160 flat angles C4'-P-C4' energy: -58.362 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -54.759 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -744.149008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.149008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.349008 (E_RNA) where: Base-Base interactions energy: -414.953 where: short stacking energy: -198.148 Base-Backbone interact. energy: 12.754 local terms energy: -223.150743 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -55.726 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -721.279796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.279796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.079796 (E_RNA) where: Base-Base interactions energy: -398.895 where: short stacking energy: -160.183 Base-Backbone interact. energy: -1.112 local terms energy: -206.073054 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -55.374 flat angles C4'-P-C4' energy: -57.103 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -18.960 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -726.765605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.765605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.765605 (E_RNA) where: Base-Base interactions energy: -397.482 where: short stacking energy: -169.781 Base-Backbone interact. energy: -1.653 local terms energy: -201.629686 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -54.886 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -28.501 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1318.107844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.107844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.707844 (E_RNA) where: Base-Base interactions energy: -781.679 where: short stacking energy: -310.216 Base-Backbone interact. energy: -2.446 local terms energy: -339.583240 where: bonds (distance) C4'-P energy: -60.763 bonds (distance) P-C4' energy: -60.038 flat angles C4'-P-C4' energy: -74.811 flat angles P-C4'-P energy: -51.928 tors. eta vs tors. theta energy: -92.043 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1280.053568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.053568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.253568 (E_RNA) where: Base-Base interactions energy: -773.077 where: short stacking energy: -317.317 Base-Backbone interact. energy: -0.129 local terms energy: -307.047514 where: bonds (distance) C4'-P energy: -57.724 bonds (distance) P-C4' energy: -54.700 flat angles C4'-P-C4' energy: -65.676 flat angles P-C4'-P energy: -44.516 tors. eta vs tors. theta energy: -84.431 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1204.280104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.280104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.880104 (E_RNA) where: Base-Base interactions energy: -710.795 where: short stacking energy: -293.185 Base-Backbone interact. energy: -0.909 local terms energy: -298.176133 where: bonds (distance) C4'-P energy: -59.724 bonds (distance) P-C4' energy: -64.953 flat angles C4'-P-C4' energy: -65.239 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -78.423 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1175.916653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.916653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.916653 (E_RNA) where: Base-Base interactions energy: -693.107 where: short stacking energy: -275.164 Base-Backbone interact. energy: 1.119 local terms energy: -285.928672 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -60.597 flat angles C4'-P-C4' energy: -57.659 flat angles P-C4'-P energy: -45.855 tors. eta vs tors. theta energy: -70.345 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1084.342034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.342034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.942034 (E_RNA) where: Base-Base interactions energy: -654.622 where: short stacking energy: -261.471 Base-Backbone interact. energy: -0.965 local terms energy: -270.355153 where: bonds (distance) C4'-P energy: -52.542 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -76.363 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1145.736891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.736891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.536891 (E_RNA) where: Base-Base interactions energy: -649.983 where: short stacking energy: -277.764 Base-Backbone interact. energy: -0.849 local terms energy: -307.704280 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -69.374 flat angles C4'-P-C4' energy: -67.210 flat angles P-C4'-P energy: -49.294 tors. eta vs tors. theta energy: -73.949 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -877.684005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.684005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.084005 (E_RNA) where: Base-Base interactions energy: -512.703 where: short stacking energy: -209.706 Base-Backbone interact. energy: -1.468 local terms energy: -242.912511 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -53.403 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -734.182925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.182925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.582925 (E_RNA) where: Base-Base interactions energy: -382.003 where: short stacking energy: -179.855 Base-Backbone interact. energy: -1.148 local terms energy: -230.432096 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -64.172 flat angles C4'-P-C4' energy: -58.837 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -742.017459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.017459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.617459 (E_RNA) where: Base-Base interactions energy: -399.365 where: short stacking energy: -173.812 Base-Backbone interact. energy: -1.531 local terms energy: -218.721322 where: bonds (distance) C4'-P energy: -59.775 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -30.412 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -719.930616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.930616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.530616 (E_RNA) where: Base-Base interactions energy: -403.740 where: short stacking energy: -166.121 Base-Backbone interact. energy: 3.003 local terms energy: -205.793116 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -63.186 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -21.928 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1318.486211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.486211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.286211 (E_RNA) where: Base-Base interactions energy: -798.768 where: short stacking energy: -322.091 Base-Backbone interact. energy: -2.744 local terms energy: -320.774154 where: bonds (distance) C4'-P energy: -56.197 bonds (distance) P-C4' energy: -53.638 flat angles C4'-P-C4' energy: -63.986 flat angles P-C4'-P energy: -53.627 tors. eta vs tors. theta energy: -93.326 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1276.970544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.970544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.570544 (E_RNA) where: Base-Base interactions energy: -771.733 where: short stacking energy: -317.602 Base-Backbone interact. energy: -0.960 local terms energy: -309.878005 where: bonds (distance) C4'-P energy: -64.272 bonds (distance) P-C4' energy: -55.387 flat angles C4'-P-C4' energy: -61.247 flat angles P-C4'-P energy: -44.432 tors. eta vs tors. theta energy: -84.539 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1198.986081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.986081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.386081 (E_RNA) where: Base-Base interactions energy: -703.763 where: short stacking energy: -273.924 Base-Backbone interact. energy: -1.665 local terms energy: -291.957824 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -68.020 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -79.612 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1188.641732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.641732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.841732 (E_RNA) where: Base-Base interactions energy: -695.142 where: short stacking energy: -278.499 Base-Backbone interact. energy: 2.413 local terms energy: -296.112685 where: bonds (distance) C4'-P energy: -57.283 bonds (distance) P-C4' energy: -58.966 flat angles C4'-P-C4' energy: -58.349 flat angles P-C4'-P energy: -44.969 tors. eta vs tors. theta energy: -76.546 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1101.688716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.688716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.088716 (E_RNA) where: Base-Base interactions energy: -657.235 where: short stacking energy: -255.566 Base-Backbone interact. energy: -2.156 local terms energy: -285.697373 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -54.173 flat angles C4'-P-C4' energy: -63.316 flat angles P-C4'-P energy: -52.790 tors. eta vs tors. theta energy: -72.155 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1077.853003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.853003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.453003 (E_RNA) where: Base-Base interactions energy: -609.137 where: short stacking energy: -244.443 Base-Backbone interact. energy: -0.977 local terms energy: -282.338433 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -68.927 flat angles C4'-P-C4' energy: -58.657 flat angles P-C4'-P energy: -44.925 tors. eta vs tors. theta energy: -63.622 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -882.401078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.401078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.001078 (E_RNA) where: Base-Base interactions energy: -525.892 where: short stacking energy: -226.944 Base-Backbone interact. energy: -1.169 local terms energy: -232.939849 where: bonds (distance) C4'-P energy: -53.601 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -52.363 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -834.628091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.628091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.628091 (E_RNA) where: Base-Base interactions energy: -465.850 where: short stacking energy: -194.766 Base-Backbone interact. energy: 4.900 local terms energy: -211.678454 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -56.717 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -724.866617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.866617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.866617 (E_RNA) where: Base-Base interactions energy: -399.766 where: short stacking energy: -171.183 Base-Backbone interact. energy: -0.222 local terms energy: -207.879487 where: bonds (distance) C4'-P energy: -54.038 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -26.506 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -728.349327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.349327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.549327 (E_RNA) where: Base-Base interactions energy: -419.971 where: short stacking energy: -171.036 Base-Backbone interact. energy: 0.295 local terms energy: -189.873194 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1318.942742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.942742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.942742 (E_RNA) where: Base-Base interactions energy: -782.959 where: short stacking energy: -316.761 Base-Backbone interact. energy: -2.534 local terms energy: -335.449514 where: bonds (distance) C4'-P energy: -61.265 bonds (distance) P-C4' energy: -60.069 flat angles C4'-P-C4' energy: -73.220 flat angles P-C4'-P energy: -44.911 tors. eta vs tors. theta energy: -95.985 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1276.730654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.730654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.730654 (E_RNA) where: Base-Base interactions energy: -766.221 where: short stacking energy: -303.322 Base-Backbone interact. energy: -0.285 local terms energy: -312.224274 where: bonds (distance) C4'-P energy: -62.689 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -68.623 flat angles P-C4'-P energy: -51.781 tors. eta vs tors. theta energy: -81.739 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1210.107228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.107228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.107228 (E_RNA) where: Base-Base interactions energy: -712.234 where: short stacking energy: -277.214 Base-Backbone interact. energy: -1.165 local terms energy: -298.708594 where: bonds (distance) C4'-P energy: -55.538 bonds (distance) P-C4' energy: -59.912 flat angles C4'-P-C4' energy: -65.159 flat angles P-C4'-P energy: -43.336 tors. eta vs tors. theta energy: -74.764 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1211.098438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.098438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.298438 (E_RNA) where: Base-Base interactions energy: -706.399 where: short stacking energy: -298.219 Base-Backbone interact. energy: -0.697 local terms energy: -304.201753 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -57.135 flat angles C4'-P-C4' energy: -70.747 flat angles P-C4'-P energy: -41.310 tors. eta vs tors. theta energy: -83.841 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1109.989625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.989625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.989625 (E_RNA) where: Base-Base interactions energy: -649.692 where: short stacking energy: -262.624 Base-Backbone interact. energy: 0.177 local terms energy: -280.474696 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -63.651 flat angles C4'-P-C4' energy: -58.970 flat angles P-C4'-P energy: -42.152 tors. eta vs tors. theta energy: -71.338 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1110.625844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.625844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.025844 (E_RNA) where: Base-Base interactions energy: -665.174 where: short stacking energy: -264.365 Base-Backbone interact. energy: -2.414 local terms energy: -286.437910 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -59.728 flat angles C4'-P-C4' energy: -61.955 flat angles P-C4'-P energy: -44.442 tors. eta vs tors. theta energy: -71.703 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -839.946928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.946928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.546928 (E_RNA) where: Base-Base interactions energy: -486.375 where: short stacking energy: -226.991 Base-Backbone interact. energy: 0.876 local terms energy: -232.048201 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -56.593 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -55.578 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -839.790147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.790147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.790147 (E_RNA) where: Base-Base interactions energy: -471.065 where: short stacking energy: -204.879 Base-Backbone interact. energy: -1.548 local terms energy: -223.177162 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -52.959 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -728.750208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.750208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.150208 (E_RNA) where: Base-Base interactions energy: -402.106 where: short stacking energy: -182.461 Base-Backbone interact. energy: -0.463 local terms energy: -205.580457 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -703.432940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.432940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.832940 (E_RNA) where: Base-Base interactions energy: -381.981 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.994 local terms energy: -199.857090 where: bonds (distance) C4'-P energy: -53.751 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -19.845 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1310.556144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.556144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.956144 (E_RNA) where: Base-Base interactions energy: -794.485 where: short stacking energy: -315.205 Base-Backbone interact. energy: -1.359 local terms energy: -313.111867 where: bonds (distance) C4'-P energy: -57.550 bonds (distance) P-C4' energy: -62.556 flat angles C4'-P-C4' energy: -67.818 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -92.426 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1265.698148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.698148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.498148 (E_RNA) where: Base-Base interactions energy: -750.317 where: short stacking energy: -303.213 Base-Backbone interact. energy: -0.350 local terms energy: -318.831184 where: bonds (distance) C4'-P energy: -62.577 bonds (distance) P-C4' energy: -56.643 flat angles C4'-P-C4' energy: -60.710 flat angles P-C4'-P energy: -47.086 tors. eta vs tors. theta energy: -91.815 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1210.713945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.713945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.313945 (E_RNA) where: Base-Base interactions energy: -720.650 where: short stacking energy: -296.182 Base-Backbone interact. energy: 1.000 local terms energy: -296.663202 where: bonds (distance) C4'-P energy: -52.637 bonds (distance) P-C4' energy: -52.576 flat angles C4'-P-C4' energy: -67.773 flat angles P-C4'-P energy: -50.181 tors. eta vs tors. theta energy: -73.496 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1164.673129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.673129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.073129 (E_RNA) where: Base-Base interactions energy: -685.807 where: short stacking energy: -279.029 Base-Backbone interact. energy: -1.203 local terms energy: -285.063046 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -51.826 flat angles C4'-P-C4' energy: -69.584 flat angles P-C4'-P energy: -44.678 tors. eta vs tors. theta energy: -68.480 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1105.137224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.137224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.737224 (E_RNA) where: Base-Base interactions energy: -640.807 where: short stacking energy: -250.960 Base-Backbone interact. energy: -1.928 local terms energy: -268.002003 where: bonds (distance) C4'-P energy: -51.509 bonds (distance) P-C4' energy: -63.472 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -61.114 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1093.728232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.728232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.728232 (E_RNA) where: Base-Base interactions energy: -651.080 where: short stacking energy: -252.644 Base-Backbone interact. energy: -1.690 local terms energy: -287.958752 where: bonds (distance) C4'-P energy: -55.927 bonds (distance) P-C4' energy: -53.379 flat angles C4'-P-C4' energy: -64.941 flat angles P-C4'-P energy: -46.044 tors. eta vs tors. theta energy: -67.668 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -804.278245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.278245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.678245 (E_RNA) where: Base-Base interactions energy: -455.747 where: short stacking energy: -225.666 Base-Backbone interact. energy: 0.522 local terms energy: -228.453734 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -54.444 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -900.438159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.438159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.238159 (E_RNA) where: Base-Base interactions energy: -527.118 where: short stacking energy: -190.930 Base-Backbone interact. energy: -1.044 local terms energy: -212.076592 where: bonds (distance) C4'-P energy: -57.104 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -40.495 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -728.092053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.092053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.892053 (E_RNA) where: Base-Base interactions energy: -403.834 where: short stacking energy: -167.094 Base-Backbone interact. energy: 3.813 local terms energy: -212.870837 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -55.135 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -712.872131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.872131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.072131 (E_RNA) where: Base-Base interactions energy: -369.246 where: short stacking energy: -172.319 Base-Backbone interact. energy: -2.588 local terms energy: -222.237961 where: bonds (distance) C4'-P energy: -61.636 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -30.389 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1313.857330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.857330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.057330 (E_RNA) where: Base-Base interactions energy: -778.469 where: short stacking energy: -302.296 Base-Backbone interact. energy: -0.646 local terms energy: -334.942514 where: bonds (distance) C4'-P energy: -59.817 bonds (distance) P-C4' energy: -63.046 flat angles C4'-P-C4' energy: -74.059 flat angles P-C4'-P energy: -47.087 tors. eta vs tors. theta energy: -90.934 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1262.984416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.984416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.784416 (E_RNA) where: Base-Base interactions energy: -748.454 where: short stacking energy: -308.829 Base-Backbone interact. energy: 2.468 local terms energy: -320.798770 where: bonds (distance) C4'-P energy: -53.895 bonds (distance) P-C4' energy: -63.065 flat angles C4'-P-C4' energy: -71.069 flat angles P-C4'-P energy: -49.750 tors. eta vs tors. theta energy: -83.020 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1199.513823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.513823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.513823 (E_RNA) where: Base-Base interactions energy: -715.333 where: short stacking energy: -291.351 Base-Backbone interact. energy: -0.962 local terms energy: -285.218908 where: bonds (distance) C4'-P energy: -58.342 bonds (distance) P-C4' energy: -59.281 flat angles C4'-P-C4' energy: -62.336 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -66.630 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1168.437358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.437358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.437358 (E_RNA) where: Base-Base interactions energy: -683.641 where: short stacking energy: -279.750 Base-Backbone interact. energy: -0.737 local terms energy: -286.058963 where: bonds (distance) C4'-P energy: -60.108 bonds (distance) P-C4' energy: -55.012 flat angles C4'-P-C4' energy: -62.575 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -73.066 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1101.773113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.773113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.973113 (E_RNA) where: Base-Base interactions energy: -646.634 where: short stacking energy: -252.025 Base-Backbone interact. energy: 0.020 local terms energy: -264.359024 where: bonds (distance) C4'-P energy: -49.527 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -56.136 flat angles P-C4'-P energy: -39.288 tors. eta vs tors. theta energy: -75.631 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1065.166094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.166094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.566094 (E_RNA) where: Base-Base interactions energy: -627.993 where: short stacking energy: -247.358 Base-Backbone interact. energy: -1.949 local terms energy: -287.623456 where: bonds (distance) C4'-P energy: -59.720 bonds (distance) P-C4' energy: -52.366 flat angles C4'-P-C4' energy: -60.322 flat angles P-C4'-P energy: -45.255 tors. eta vs tors. theta energy: -69.961 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -925.049071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.049071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.649071 (E_RNA) where: Base-Base interactions energy: -539.301 where: short stacking energy: -215.474 Base-Backbone interact. energy: -0.838 local terms energy: -226.510464 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -52.704 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -809.842876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.842876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.842876 (E_RNA) where: Base-Base interactions energy: -448.879 where: short stacking energy: -213.454 Base-Backbone interact. energy: -0.055 local terms energy: -243.909097 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -60.984 flat angles P-C4'-P energy: -41.523 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -737.555956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.555956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.955956 (E_RNA) where: Base-Base interactions energy: -411.918 where: short stacking energy: -170.625 Base-Backbone interact. energy: -1.917 local terms energy: -203.121358 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -32.610 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -703.421979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.421979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.621979 (E_RNA) where: Base-Base interactions energy: -375.776 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.797 local terms energy: -208.049350 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -54.896 flat angles P-C4'-P energy: -38.150 tors. eta vs tors. theta energy: -27.646 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1332.800124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.800124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.800124 (E_RNA) where: Base-Base interactions energy: -802.881 where: short stacking energy: -318.038 Base-Backbone interact. energy: -0.979 local terms energy: -330.940293 where: bonds (distance) C4'-P energy: -54.983 bonds (distance) P-C4' energy: -63.876 flat angles C4'-P-C4' energy: -73.459 flat angles P-C4'-P energy: -46.322 tors. eta vs tors. theta energy: -92.300 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1287.478424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.478424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.278424 (E_RNA) where: Base-Base interactions energy: -782.305 where: short stacking energy: -318.220 Base-Backbone interact. energy: -2.064 local terms energy: -306.909426 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -60.808 flat angles P-C4'-P energy: -51.485 tors. eta vs tors. theta energy: -88.167 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1214.876323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.876323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.076323 (E_RNA) where: Base-Base interactions energy: -718.222 where: short stacking energy: -301.596 Base-Backbone interact. energy: 4.133 local terms energy: -300.988019 where: bonds (distance) C4'-P energy: -57.497 bonds (distance) P-C4' energy: -59.407 flat angles C4'-P-C4' energy: -66.889 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -77.192 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1204.535818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.535818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.935818 (E_RNA) where: Base-Base interactions energy: -715.448 where: short stacking energy: -295.901 Base-Backbone interact. energy: 5.534 local terms energy: -302.021048 where: bonds (distance) C4'-P energy: -64.300 bonds (distance) P-C4' energy: -57.656 flat angles C4'-P-C4' energy: -59.069 flat angles P-C4'-P energy: -44.779 tors. eta vs tors. theta energy: -76.218 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1075.171359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.171359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.171359 (E_RNA) where: Base-Base interactions energy: -631.193 where: short stacking energy: -251.746 Base-Backbone interact. energy: -0.024 local terms energy: -254.955046 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -54.974 flat angles P-C4'-P energy: -45.438 tors. eta vs tors. theta energy: -65.050 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -964.534340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.534340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.134340 (E_RNA) where: Base-Base interactions energy: -557.712 where: short stacking energy: -231.575 Base-Backbone interact. energy: -2.750 local terms energy: -245.672550 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -58.100 flat angles C4'-P-C4' energy: -61.828 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1084.572389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.572389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.772389 (E_RNA) where: Base-Base interactions energy: -640.988 where: short stacking energy: -284.899 Base-Backbone interact. energy: 0.178 local terms energy: -288.962722 where: bonds (distance) C4'-P energy: -56.576 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -64.006 flat angles P-C4'-P energy: -44.474 tors. eta vs tors. theta energy: -75.301 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -837.972255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.972255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.572255 (E_RNA) where: Base-Base interactions energy: -463.147 where: short stacking energy: -194.709 Base-Backbone interact. energy: -2.574 local terms energy: -249.851392 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -59.123 flat angles C4'-P-C4' energy: -62.024 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -725.104655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.104655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.704655 (E_RNA) where: Base-Base interactions energy: -393.056 where: short stacking energy: -165.410 Base-Backbone interact. energy: 4.066 local terms energy: -213.714973 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -52.343 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -34.245 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -707.522966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.522966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.722966 (E_RNA) where: Base-Base interactions energy: -384.078 where: short stacking energy: -166.091 Base-Backbone interact. energy: 1.176 local terms energy: -205.821300 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -51.922 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -24.435 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1336.238718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.238718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.438718 (E_RNA) where: Base-Base interactions energy: -801.039 where: short stacking energy: -324.214 Base-Backbone interact. energy: -1.751 local terms energy: -333.648168 where: bonds (distance) C4'-P energy: -53.511 bonds (distance) P-C4' energy: -67.111 flat angles C4'-P-C4' energy: -68.583 flat angles P-C4'-P energy: -53.241 tors. eta vs tors. theta energy: -91.202 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1273.453322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.453322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.653322 (E_RNA) where: Base-Base interactions energy: -749.429 where: short stacking energy: -296.964 Base-Backbone interact. energy: -3.078 local terms energy: -321.146669 where: bonds (distance) C4'-P energy: -66.229 bonds (distance) P-C4' energy: -58.532 flat angles C4'-P-C4' energy: -61.156 flat angles P-C4'-P energy: -48.991 tors. eta vs tors. theta energy: -86.238 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1202.537940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.537940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.937940 (E_RNA) where: Base-Base interactions energy: -688.926 where: short stacking energy: -288.124 Base-Backbone interact. energy: -1.753 local terms energy: -310.258171 where: bonds (distance) C4'-P energy: -57.956 bonds (distance) P-C4' energy: -63.694 flat angles C4'-P-C4' energy: -64.273 flat angles P-C4'-P energy: -42.535 tors. eta vs tors. theta energy: -81.800 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1217.123264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.123264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.323264 (E_RNA) where: Base-Base interactions energy: -736.185 where: short stacking energy: -283.964 Base-Backbone interact. energy: -1.301 local terms energy: -279.837019 where: bonds (distance) C4'-P energy: -58.884 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -65.313 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -75.286 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1121.947965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.947965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.947965 (E_RNA) where: Base-Base interactions energy: -657.149 where: short stacking energy: -258.982 Base-Backbone interact. energy: 2.943 local terms energy: -278.742649 where: bonds (distance) C4'-P energy: -52.193 bonds (distance) P-C4' energy: -58.360 flat angles C4'-P-C4' energy: -64.720 flat angles P-C4'-P energy: -42.603 tors. eta vs tors. theta energy: -60.866 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -965.616779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.616779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.416779 (E_RNA) where: Base-Base interactions energy: -559.851 where: short stacking energy: -251.736 Base-Backbone interact. energy: -0.111 local terms energy: -254.454038 where: bonds (distance) C4'-P energy: -48.153 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -39.771 tors. eta vs tors. theta energy: -59.310 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1091.592034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.592034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.592034 (E_RNA) where: Base-Base interactions energy: -639.723 where: short stacking energy: -274.946 Base-Backbone interact. energy: -0.587 local terms energy: -298.282735 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -74.953 flat angles P-C4'-P energy: -44.404 tors. eta vs tors. theta energy: -83.359 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -796.482956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.482956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.882956 (E_RNA) where: Base-Base interactions energy: -446.398 where: short stacking energy: -196.591 Base-Backbone interact. energy: 0.582 local terms energy: -230.067428 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -750.303216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.303216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.503216 (E_RNA) where: Base-Base interactions energy: -410.001 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.548 local terms energy: -220.954703 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -58.523 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -709.328073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.328073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.128073 (E_RNA) where: Base-Base interactions energy: -388.628 where: short stacking energy: -158.960 Base-Backbone interact. energy: -1.699 local terms energy: -203.800961 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1310.085025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.085025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.485025 (E_RNA) where: Base-Base interactions energy: -795.879 where: short stacking energy: -322.980 Base-Backbone interact. energy: -3.036 local terms energy: -309.569172 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -56.459 flat angles C4'-P-C4' energy: -70.908 flat angles P-C4'-P energy: -43.522 tors. eta vs tors. theta energy: -89.959 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1264.678228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.678228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.078228 (E_RNA) where: Base-Base interactions energy: -748.422 where: short stacking energy: -306.648 Base-Backbone interact. energy: -4.551 local terms energy: -310.105202 where: bonds (distance) C4'-P energy: -60.064 bonds (distance) P-C4' energy: -59.525 flat angles C4'-P-C4' energy: -65.546 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -86.951 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1217.582815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.582815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.782815 (E_RNA) where: Base-Base interactions energy: -712.116 where: short stacking energy: -297.375 Base-Backbone interact. energy: -2.317 local terms energy: -312.349974 where: bonds (distance) C4'-P energy: -58.356 bonds (distance) P-C4' energy: -57.739 flat angles C4'-P-C4' energy: -67.295 flat angles P-C4'-P energy: -50.457 tors. eta vs tors. theta energy: -78.503 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1152.615602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.615602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.215602 (E_RNA) where: Base-Base interactions energy: -676.185 where: short stacking energy: -291.175 Base-Backbone interact. energy: -0.548 local terms energy: -290.482305 where: bonds (distance) C4'-P energy: -53.946 bonds (distance) P-C4' energy: -56.858 flat angles C4'-P-C4' energy: -66.842 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -78.049 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1177.872739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.872739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.272739 (E_RNA) where: Base-Base interactions energy: -701.685 where: short stacking energy: -271.271 Base-Backbone interact. energy: -0.967 local terms energy: -273.620909 where: bonds (distance) C4'-P energy: -58.859 bonds (distance) P-C4' energy: -56.637 flat angles C4'-P-C4' energy: -54.970 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -68.488 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1076.295810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.295810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.095810 (E_RNA) where: Base-Base interactions energy: -637.266 where: short stacking energy: -257.018 Base-Backbone interact. energy: 1.863 local terms energy: -289.693092 where: bonds (distance) C4'-P energy: -56.158 bonds (distance) P-C4' energy: -52.149 flat angles C4'-P-C4' energy: -60.744 flat angles P-C4'-P energy: -42.958 tors. eta vs tors. theta energy: -77.684 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -957.735527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.735527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.535527 (E_RNA) where: Base-Base interactions energy: -561.142 where: short stacking energy: -222.778 Base-Backbone interact. energy: 0.962 local terms energy: -237.355577 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -63.958 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -835.494833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.494833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.694833 (E_RNA) where: Base-Base interactions energy: -478.850 where: short stacking energy: -199.907 Base-Backbone interact. energy: 0.564 local terms energy: -247.408183 where: bonds (distance) C4'-P energy: -57.177 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -60.767 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -739.597729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.597729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.997729 (E_RNA) where: Base-Base interactions energy: -406.256 where: short stacking energy: -163.771 Base-Backbone interact. energy: 1.088 local terms energy: -213.829092 where: bonds (distance) C4'-P energy: -50.940 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -55.751 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -28.152 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -730.627255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.627255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.027255 (E_RNA) where: Base-Base interactions energy: -411.040 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.295 local terms energy: -198.692138 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -26.234 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1324.095121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.095121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.895121 (E_RNA) where: Base-Base interactions energy: -804.688 where: short stacking energy: -320.015 Base-Backbone interact. energy: -3.187 local terms energy: -320.020244 where: bonds (distance) C4'-P energy: -63.985 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -71.234 flat angles P-C4'-P energy: -46.846 tors. eta vs tors. theta energy: -87.446 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1294.261740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.261740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.461740 (E_RNA) where: Base-Base interactions energy: -768.082 where: short stacking energy: -313.605 Base-Backbone interact. energy: -2.220 local terms energy: -324.159520 where: bonds (distance) C4'-P energy: -63.603 bonds (distance) P-C4' energy: -53.870 flat angles C4'-P-C4' energy: -67.973 flat angles P-C4'-P energy: -52.769 tors. eta vs tors. theta energy: -85.944 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1210.746510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.746510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.546510 (E_RNA) where: Base-Base interactions energy: -723.782 where: short stacking energy: -277.784 Base-Backbone interact. energy: -1.278 local terms energy: -289.485758 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -58.252 flat angles C4'-P-C4' energy: -61.344 flat angles P-C4'-P energy: -41.878 tors. eta vs tors. theta energy: -81.489 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1162.977017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.977017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.177017 (E_RNA) where: Base-Base interactions energy: -683.770 where: short stacking energy: -281.922 Base-Backbone interact. energy: -1.892 local terms energy: -295.514729 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -59.663 flat angles C4'-P-C4' energy: -64.630 flat angles P-C4'-P energy: -46.534 tors. eta vs tors. theta energy: -74.806 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1174.027047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.027047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.427047 (E_RNA) where: Base-Base interactions energy: -695.322 where: short stacking energy: -277.669 Base-Backbone interact. energy: 0.701 local terms energy: -277.805660 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -62.181 flat angles P-C4'-P energy: -43.056 tors. eta vs tors. theta energy: -70.571 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1068.166073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.166073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.166073 (E_RNA) where: Base-Base interactions energy: -619.408 where: short stacking energy: -267.125 Base-Backbone interact. energy: 1.828 local terms energy: -297.586659 where: bonds (distance) C4'-P energy: -61.354 bonds (distance) P-C4' energy: -57.807 flat angles C4'-P-C4' energy: -69.177 flat angles P-C4'-P energy: -44.400 tors. eta vs tors. theta energy: -64.849 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -987.083114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.083114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.683114 (E_RNA) where: Base-Base interactions energy: -577.841 where: short stacking energy: -220.303 Base-Backbone interact. energy: -2.099 local terms energy: -248.743342 where: bonds (distance) C4'-P energy: -52.011 bonds (distance) P-C4' energy: -56.706 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -64.189 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -788.274141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.274141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.874141 (E_RNA) where: Base-Base interactions energy: -427.503 where: short stacking energy: -195.852 Base-Backbone interact. energy: -0.271 local terms energy: -247.100293 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -56.297 flat angles C4'-P-C4' energy: -59.340 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -752.488930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.488930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.488930 (E_RNA) where: Base-Base interactions energy: -410.283 where: short stacking energy: -190.167 Base-Backbone interact. energy: 0.465 local terms energy: -225.670307 where: bonds (distance) C4'-P energy: -52.316 bonds (distance) P-C4' energy: -53.218 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -694.374935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.374935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.974935 (E_RNA) where: Base-Base interactions energy: -378.520 where: short stacking energy: -142.289 Base-Backbone interact. energy: -0.720 local terms energy: -192.735081 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -54.049 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -17.400 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1304.808570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.808570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.008570 (E_RNA) where: Base-Base interactions energy: -785.353 where: short stacking energy: -303.696 Base-Backbone interact. energy: -2.251 local terms energy: -317.404307 where: bonds (distance) C4'-P energy: -53.282 bonds (distance) P-C4' energy: -56.147 flat angles C4'-P-C4' energy: -77.695 flat angles P-C4'-P energy: -47.133 tors. eta vs tors. theta energy: -83.147 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1276.222650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.222650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.022650 (E_RNA) where: Base-Base interactions energy: -759.610 where: short stacking energy: -313.330 Base-Backbone interact. energy: -1.224 local terms energy: -319.188428 where: bonds (distance) C4'-P energy: -57.845 bonds (distance) P-C4' energy: -63.354 flat angles C4'-P-C4' energy: -54.114 flat angles P-C4'-P energy: -57.918 tors. eta vs tors. theta energy: -85.957 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1205.257255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.257255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.257255 (E_RNA) where: Base-Base interactions energy: -731.711 where: short stacking energy: -291.197 Base-Backbone interact. energy: -1.582 local terms energy: -273.963779 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -61.125 flat angles C4'-P-C4' energy: -60.689 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -73.756 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1206.696589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.696589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.896589 (E_RNA) where: Base-Base interactions energy: -711.895 where: short stacking energy: -301.257 Base-Backbone interact. energy: -0.886 local terms energy: -303.115112 where: bonds (distance) C4'-P energy: -55.174 bonds (distance) P-C4' energy: -50.924 flat angles C4'-P-C4' energy: -65.283 flat angles P-C4'-P energy: -49.487 tors. eta vs tors. theta energy: -82.247 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1139.150067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.150067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.950067 (E_RNA) where: Base-Base interactions energy: -660.284 where: short stacking energy: -278.144 Base-Backbone interact. energy: 0.998 local terms energy: -301.664155 where: bonds (distance) C4'-P energy: -61.208 bonds (distance) P-C4' energy: -52.793 flat angles C4'-P-C4' energy: -66.505 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -78.803 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1050.356790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.356790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.356790 (E_RNA) where: Base-Base interactions energy: -617.501 where: short stacking energy: -236.275 Base-Backbone interact. energy: 1.235 local terms energy: -263.090571 where: bonds (distance) C4'-P energy: -51.183 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -60.220 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -70.390 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1049.292739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.292739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.092739 (E_RNA) where: Base-Base interactions energy: -620.231 where: short stacking energy: -254.573 Base-Backbone interact. energy: 0.053 local terms energy: -277.914544 where: bonds (distance) C4'-P energy: -55.758 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -58.795 flat angles P-C4'-P energy: -43.068 tors. eta vs tors. theta energy: -70.095 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -801.669602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.669602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.069602 (E_RNA) where: Base-Base interactions energy: -439.293 where: short stacking energy: -193.635 Base-Backbone interact. energy: 0.051 local terms energy: -241.828388 where: bonds (distance) C4'-P energy: -54.641 bonds (distance) P-C4' energy: -60.570 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -748.764851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.764851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.164851 (E_RNA) where: Base-Base interactions energy: -398.377 where: short stacking energy: -165.367 Base-Backbone interact. energy: 1.865 local terms energy: -231.653367 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -57.674 flat angles C4'-P-C4' energy: -55.493 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -709.696343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.696343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.696343 (E_RNA) where: Base-Base interactions energy: -392.510 where: short stacking energy: -165.870 Base-Backbone interact. energy: -2.152 local terms energy: -198.034387 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -56.725 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1291.290524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.290524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.290524 (E_RNA) where: Base-Base interactions energy: -777.802 where: short stacking energy: -303.831 Base-Backbone interact. energy: -1.659 local terms energy: -313.829248 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -72.634 flat angles P-C4'-P energy: -53.060 tors. eta vs tors. theta energy: -87.336 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1298.629829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.629829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.829829 (E_RNA) where: Base-Base interactions energy: -775.119 where: short stacking energy: -313.821 Base-Backbone interact. energy: -1.145 local terms energy: -322.566034 where: bonds (distance) C4'-P energy: -65.923 bonds (distance) P-C4' energy: -59.151 flat angles C4'-P-C4' energy: -66.309 flat angles P-C4'-P energy: -45.566 tors. eta vs tors. theta energy: -85.617 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1243.070685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.070685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.270685 (E_RNA) where: Base-Base interactions energy: -715.371 where: short stacking energy: -307.249 Base-Backbone interact. energy: -1.881 local terms energy: -326.019240 where: bonds (distance) C4'-P energy: -57.281 bonds (distance) P-C4' energy: -56.137 flat angles C4'-P-C4' energy: -75.908 flat angles P-C4'-P energy: -50.544 tors. eta vs tors. theta energy: -86.150 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1172.683477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.683477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.083477 (E_RNA) where: Base-Base interactions energy: -686.671 where: short stacking energy: -273.283 Base-Backbone interact. energy: 0.601 local terms energy: -285.014007 where: bonds (distance) C4'-P energy: -57.091 bonds (distance) P-C4' energy: -56.825 flat angles C4'-P-C4' energy: -63.795 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -72.324 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1114.055929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.055929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.855929 (E_RNA) where: Base-Base interactions energy: -658.724 where: short stacking energy: -277.144 Base-Backbone interact. energy: -1.002 local terms energy: -267.130131 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -59.513 flat angles P-C4'-P energy: -49.175 tors. eta vs tors. theta energy: -71.782 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1060.448769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.448769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.848769 (E_RNA) where: Base-Base interactions energy: -608.485 where: short stacking energy: -242.698 Base-Backbone interact. energy: 0.704 local terms energy: -287.067291 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -69.865 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -76.185 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1058.858898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.858898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.258898 (E_RNA) where: Base-Base interactions energy: -638.018 where: short stacking energy: -261.355 Base-Backbone interact. energy: 3.234 local terms energy: -267.475121 where: bonds (distance) C4'-P energy: -51.967 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -84.854 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -798.557312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.557312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.957312 (E_RNA) where: Base-Base interactions energy: -446.876 where: short stacking energy: -202.189 Base-Backbone interact. energy: -1.406 local terms energy: -229.676152 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -59.060 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -768.937489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.937489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.537489 (E_RNA) where: Base-Base interactions energy: -428.999 where: short stacking energy: -176.042 Base-Backbone interact. energy: -1.580 local terms energy: -215.958590 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -56.243 flat angles C4'-P-C4' energy: -54.927 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -734.218497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.218497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.218497 (E_RNA) where: Base-Base interactions energy: -426.877 where: short stacking energy: -173.259 Base-Backbone interact. energy: 1.474 local terms energy: -191.815320 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1295.877894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.877894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.077894 (E_RNA) where: Base-Base interactions energy: -763.018 where: short stacking energy: -313.749 Base-Backbone interact. energy: -2.169 local terms energy: -330.890179 where: bonds (distance) C4'-P energy: -55.205 bonds (distance) P-C4' energy: -62.808 flat angles C4'-P-C4' energy: -67.363 flat angles P-C4'-P energy: -52.698 tors. eta vs tors. theta energy: -92.816 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1302.296293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.296293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.296293 (E_RNA) where: Base-Base interactions energy: -788.961 where: short stacking energy: -316.478 Base-Backbone interact. energy: -0.700 local terms energy: -314.636040 where: bonds (distance) C4'-P energy: -64.865 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -66.293 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -89.729 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1224.430276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.430276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.630276 (E_RNA) where: Base-Base interactions energy: -726.464 where: short stacking energy: -302.584 Base-Backbone interact. energy: 0.374 local terms energy: -298.539899 where: bonds (distance) C4'-P energy: -56.864 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -66.318 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -84.206 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1154.431862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.431862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.431862 (E_RNA) where: Base-Base interactions energy: -677.574 where: short stacking energy: -285.425 Base-Backbone interact. energy: -2.252 local terms energy: -285.605678 where: bonds (distance) C4'-P energy: -53.723 bonds (distance) P-C4' energy: -53.658 flat angles C4'-P-C4' energy: -64.077 flat angles P-C4'-P energy: -42.377 tors. eta vs tors. theta energy: -71.770 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1150.126745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.126745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.126745 (E_RNA) where: Base-Base interactions energy: -683.162 where: short stacking energy: -269.462 Base-Backbone interact. energy: -1.564 local terms energy: -276.400398 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -60.361 flat angles C4'-P-C4' energy: -64.693 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -64.483 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1055.639541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.639541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.039541 (E_RNA) where: Base-Base interactions energy: -630.894 where: short stacking energy: -262.695 Base-Backbone interact. energy: -2.106 local terms energy: -266.039834 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -56.180 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -74.943 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1012.030393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.030393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.430393 (E_RNA) where: Base-Base interactions energy: -593.663 where: short stacking energy: -259.872 Base-Backbone interact. energy: -1.250 local terms energy: -251.517296 where: bonds (distance) C4'-P energy: -55.087 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -44.157 tors. eta vs tors. theta energy: -62.721 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -828.351681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.351681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.951681 (E_RNA) where: Base-Base interactions energy: -471.983 where: short stacking energy: -199.132 Base-Backbone interact. energy: 1.123 local terms energy: -235.091102 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -57.489 flat angles C4'-P-C4' energy: -57.979 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -738.063452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.063452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.663452 (E_RNA) where: Base-Base interactions energy: -400.656 where: short stacking energy: -174.240 Base-Backbone interact. energy: -2.662 local terms energy: -212.345651 where: bonds (distance) C4'-P energy: -51.971 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -707.187862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.187862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.187862 (E_RNA) where: Base-Base interactions energy: -391.270 where: short stacking energy: -147.778 Base-Backbone interact. energy: 8.490 local terms energy: -207.407657 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -50.546 flat angles C4'-P-C4' energy: -59.850 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -20.626 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1305.795312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.795312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.995312 (E_RNA) where: Base-Base interactions energy: -787.297 where: short stacking energy: -314.260 Base-Backbone interact. energy: -1.660 local terms energy: -317.038289 where: bonds (distance) C4'-P energy: -58.082 bonds (distance) P-C4' energy: -59.235 flat angles C4'-P-C4' energy: -74.061 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -92.216 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1294.637854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.637854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.837854 (E_RNA) where: Base-Base interactions energy: -795.012 where: short stacking energy: -316.334 Base-Backbone interact. energy: 0.974 local terms energy: -300.800156 where: bonds (distance) C4'-P energy: -54.641 bonds (distance) P-C4' energy: -56.548 flat angles C4'-P-C4' energy: -58.906 flat angles P-C4'-P energy: -41.782 tors. eta vs tors. theta energy: -88.923 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1225.285826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.285826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.285826 (E_RNA) where: Base-Base interactions energy: -708.343 where: short stacking energy: -296.103 Base-Backbone interact. energy: -0.265 local terms energy: -318.677261 where: bonds (distance) C4'-P energy: -54.987 bonds (distance) P-C4' energy: -66.389 flat angles C4'-P-C4' energy: -68.154 flat angles P-C4'-P energy: -41.483 tors. eta vs tors. theta energy: -87.664 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1126.169015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.169015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.569015 (E_RNA) where: Base-Base interactions energy: -651.938 where: short stacking energy: -265.587 Base-Backbone interact. energy: -0.601 local terms energy: -290.029774 where: bonds (distance) C4'-P energy: -59.200 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -70.091 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -70.255 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1124.441544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.441544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.441544 (E_RNA) where: Base-Base interactions energy: -648.440 where: short stacking energy: -265.918 Base-Backbone interact. energy: 0.358 local terms energy: -278.359491 where: bonds (distance) C4'-P energy: -55.523 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -63.264 flat angles P-C4'-P energy: -42.083 tors. eta vs tors. theta energy: -66.487 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1062.068058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.068058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.268058 (E_RNA) where: Base-Base interactions energy: -638.095 where: short stacking energy: -262.124 Base-Backbone interact. energy: -2.572 local terms energy: -266.601464 where: bonds (distance) C4'-P energy: -53.621 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -72.490 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -856.621054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.621054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.221054 (E_RNA) where: Base-Base interactions energy: -499.372 where: short stacking energy: -208.362 Base-Backbone interact. energy: -0.558 local terms energy: -243.291043 where: bonds (distance) C4'-P energy: -55.199 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -59.954 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -987.206854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.206854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.806854 (E_RNA) where: Base-Base interactions energy: -556.178 where: short stacking energy: -213.149 Base-Backbone interact. energy: -2.486 local terms energy: -261.142837 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -62.362 flat angles C4'-P-C4' energy: -60.327 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -55.714 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -724.248955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.248955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.048955 (E_RNA) where: Base-Base interactions energy: -372.014 where: short stacking energy: -155.788 Base-Backbone interact. energy: -2.453 local terms energy: -216.581224 where: bonds (distance) C4'-P energy: -55.204 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -728.401546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.401546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.201546 (E_RNA) where: Base-Base interactions energy: -413.771 where: short stacking energy: -183.339 Base-Backbone interact. energy: -1.381 local terms energy: -198.049070 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -55.587 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1303.846093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.846093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.846093 (E_RNA) where: Base-Base interactions energy: -765.940 where: short stacking energy: -309.228 Base-Backbone interact. energy: -1.809 local terms energy: -338.096212 where: bonds (distance) C4'-P energy: -62.464 bonds (distance) P-C4' energy: -67.364 flat angles C4'-P-C4' energy: -72.645 flat angles P-C4'-P energy: -41.481 tors. eta vs tors. theta energy: -94.143 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1284.764515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.764515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.764515 (E_RNA) where: Base-Base interactions energy: -776.873 where: short stacking energy: -313.669 Base-Backbone interact. energy: -3.303 local terms energy: -306.588776 where: bonds (distance) C4'-P energy: -54.691 bonds (distance) P-C4' energy: -65.645 flat angles C4'-P-C4' energy: -64.939 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -83.997 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1235.179523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.179523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.379523 (E_RNA) where: Base-Base interactions energy: -725.471 where: short stacking energy: -292.061 Base-Backbone interact. energy: -2.075 local terms energy: -307.834131 where: bonds (distance) C4'-P energy: -56.299 bonds (distance) P-C4' energy: -61.661 flat angles C4'-P-C4' energy: -61.235 flat angles P-C4'-P energy: -47.008 tors. eta vs tors. theta energy: -81.631 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1132.251409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.251409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.251409 (E_RNA) where: Base-Base interactions energy: -665.117 where: short stacking energy: -274.998 Base-Backbone interact. energy: -0.684 local terms energy: -277.450074 where: bonds (distance) C4'-P energy: -53.344 bonds (distance) P-C4' energy: -55.837 flat angles C4'-P-C4' energy: -58.603 flat angles P-C4'-P energy: -41.829 tors. eta vs tors. theta energy: -67.837 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1116.831267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.831267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.031267 (E_RNA) where: Base-Base interactions energy: -644.005 where: short stacking energy: -255.859 Base-Backbone interact. energy: -0.013 local terms energy: -273.013126 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -51.686 flat angles C4'-P-C4' energy: -68.871 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -67.754 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1066.669606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.669606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.269606 (E_RNA) where: Base-Base interactions energy: -661.887 where: short stacking energy: -271.530 Base-Backbone interact. energy: -0.885 local terms energy: -245.497200 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -59.026 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -76.303 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -872.114215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.114215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.314215 (E_RNA) where: Base-Base interactions energy: -482.899 where: short stacking energy: -213.444 Base-Backbone interact. energy: -1.116 local terms energy: -269.298863 where: bonds (distance) C4'-P energy: -57.764 bonds (distance) P-C4' energy: -56.141 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -54.243 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1017.169619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.169619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.369619 (E_RNA) where: Base-Base interactions energy: -570.492 where: short stacking energy: -219.941 Base-Backbone interact. energy: -0.344 local terms energy: -264.533328 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -56.821 flat angles C4'-P-C4' energy: -61.365 flat angles P-C4'-P energy: -44.354 tors. eta vs tors. theta energy: -58.421 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -745.680306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.680306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.480306 (E_RNA) where: Base-Base interactions energy: -403.319 where: short stacking energy: -186.413 Base-Backbone interact. energy: -1.816 local terms energy: -207.345590 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -36.599 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -709.687527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.687527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.087527 (E_RNA) where: Base-Base interactions energy: -361.190 where: short stacking energy: -160.028 Base-Backbone interact. energy: 0.881 local terms energy: -228.779213 where: bonds (distance) C4'-P energy: -58.726 bonds (distance) P-C4' energy: -53.630 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1293.564639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.564639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.964639 (E_RNA) where: Base-Base interactions energy: -775.479 where: short stacking energy: -318.756 Base-Backbone interact. energy: 2.306 local terms energy: -318.791452 where: bonds (distance) C4'-P energy: -59.730 bonds (distance) P-C4' energy: -62.685 flat angles C4'-P-C4' energy: -64.741 flat angles P-C4'-P energy: -44.611 tors. eta vs tors. theta energy: -87.024 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1286.703290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.703290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.903290 (E_RNA) where: Base-Base interactions energy: -754.450 where: short stacking energy: -297.739 Base-Backbone interact. energy: -1.897 local terms energy: -330.556607 where: bonds (distance) C4'-P energy: -66.821 bonds (distance) P-C4' energy: -63.251 flat angles C4'-P-C4' energy: -62.953 flat angles P-C4'-P energy: -45.207 tors. eta vs tors. theta energy: -92.325 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1220.454027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.454027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.054027 (E_RNA) where: Base-Base interactions energy: -713.474 where: short stacking energy: -289.670 Base-Backbone interact. energy: 0.801 local terms energy: -313.380622 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -60.439 flat angles C4'-P-C4' energy: -66.384 flat angles P-C4'-P energy: -53.600 tors. eta vs tors. theta energy: -83.315 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1127.257599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.257599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.257599 (E_RNA) where: Base-Base interactions energy: -658.272 where: short stacking energy: -266.140 Base-Backbone interact. energy: 5.314 local terms energy: -285.299061 where: bonds (distance) C4'-P energy: -61.389 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -63.177 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -75.273 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1120.573248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.573248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.973248 (E_RNA) where: Base-Base interactions energy: -702.697 where: short stacking energy: -271.370 Base-Backbone interact. energy: -0.982 local terms energy: -260.294002 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -57.136 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -68.936 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1079.786877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.786877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.586877 (E_RNA) where: Base-Base interactions energy: -623.262 where: short stacking energy: -264.622 Base-Backbone interact. energy: 2.005 local terms energy: -262.329539 where: bonds (distance) C4'-P energy: -49.800 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -63.725 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -62.654 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1053.508023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.508023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.308023 (E_RNA) where: Base-Base interactions energy: -605.134 where: short stacking energy: -255.980 Base-Backbone interact. energy: -4.200 local terms energy: -256.973935 where: bonds (distance) C4'-P energy: -55.157 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -61.447 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -66.759 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -831.622246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.622246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.622246 (E_RNA) where: Base-Base interactions energy: -482.543 where: short stacking energy: -199.173 Base-Backbone interact. energy: -0.839 local terms energy: -231.240726 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -55.337 flat angles C4'-P-C4' energy: -57.383 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -778.301921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.301921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.301921 (E_RNA) where: Base-Base interactions energy: -425.698 where: short stacking energy: -172.472 Base-Backbone interact. energy: -2.713 local terms energy: -232.890530 where: bonds (distance) C4'-P energy: -54.804 bonds (distance) P-C4' energy: -60.010 flat angles C4'-P-C4' energy: -55.408 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -30.491 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -726.049272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.049272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.649272 (E_RNA) where: Base-Base interactions energy: -426.615 where: short stacking energy: -172.270 Base-Backbone interact. energy: -1.283 local terms energy: -175.751658 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1288.490404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.490404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.890404 (E_RNA) where: Base-Base interactions energy: -771.916 where: short stacking energy: -312.470 Base-Backbone interact. energy: -1.761 local terms energy: -313.213577 where: bonds (distance) C4'-P energy: -59.111 bonds (distance) P-C4' energy: -56.677 flat angles C4'-P-C4' energy: -64.285 flat angles P-C4'-P energy: -46.220 tors. eta vs tors. theta energy: -86.920 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1288.173590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.173590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.573590 (E_RNA) where: Base-Base interactions energy: -771.991 where: short stacking energy: -305.004 Base-Backbone interact. energy: 0.348 local terms energy: -323.930725 where: bonds (distance) C4'-P energy: -55.614 bonds (distance) P-C4' energy: -62.858 flat angles C4'-P-C4' energy: -69.113 flat angles P-C4'-P energy: -45.810 tors. eta vs tors. theta energy: -90.535 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1243.496939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.496939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.696939 (E_RNA) where: Base-Base interactions energy: -754.664 where: short stacking energy: -319.732 Base-Backbone interact. energy: 3.868 local terms energy: -301.900532 where: bonds (distance) C4'-P energy: -58.836 bonds (distance) P-C4' energy: -57.303 flat angles C4'-P-C4' energy: -59.656 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -89.857 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1142.300290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.300290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.500290 (E_RNA) where: Base-Base interactions energy: -695.506 where: short stacking energy: -291.462 Base-Backbone interact. energy: -0.665 local terms energy: -291.328805 where: bonds (distance) C4'-P energy: -51.597 bonds (distance) P-C4' energy: -49.586 flat angles C4'-P-C4' energy: -69.303 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -79.409 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1130.597002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.597002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.597002 (E_RNA) where: Base-Base interactions energy: -656.003 where: short stacking energy: -273.056 Base-Backbone interact. energy: -1.858 local terms energy: -283.736291 where: bonds (distance) C4'-P energy: -54.326 bonds (distance) P-C4' energy: -58.455 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -68.979 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1078.623430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.623430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.623430 (E_RNA) where: Base-Base interactions energy: -613.765 where: short stacking energy: -262.105 Base-Backbone interact. energy: -0.319 local terms energy: -275.539371 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -63.408 flat angles P-C4'-P energy: -39.232 tors. eta vs tors. theta energy: -78.252 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1074.171294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.171294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.771294 (E_RNA) where: Base-Base interactions energy: -612.853 where: short stacking energy: -247.693 Base-Backbone interact. energy: -0.508 local terms energy: -266.409912 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -53.528 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -43.736 tors. eta vs tors. theta energy: -62.812 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -850.740947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.740947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.940947 (E_RNA) where: Base-Base interactions energy: -502.362 where: short stacking energy: -201.616 Base-Backbone interact. energy: -2.153 local terms energy: -227.426153 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -40.763 tors. eta vs tors. theta energy: -55.353 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -772.761392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.761392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.961392 (E_RNA) where: Base-Base interactions energy: -438.988 where: short stacking energy: -199.607 Base-Backbone interact. energy: -0.950 local terms energy: -214.023283 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -701.442694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.442694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.642694 (E_RNA) where: Base-Base interactions energy: -387.933 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.167 local terms energy: -194.542656 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -18.040 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1301.153465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.153465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.353465 (E_RNA) where: Base-Base interactions energy: -763.968 where: short stacking energy: -317.404 Base-Backbone interact. energy: -2.417 local terms energy: -334.968935 where: bonds (distance) C4'-P energy: -65.367 bonds (distance) P-C4' energy: -59.459 flat angles C4'-P-C4' energy: -71.639 flat angles P-C4'-P energy: -46.584 tors. eta vs tors. theta energy: -91.919 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1274.333537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.333537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.733537 (E_RNA) where: Base-Base interactions energy: -753.196 where: short stacking energy: -308.203 Base-Backbone interact. energy: -1.738 local terms energy: -317.799378 where: bonds (distance) C4'-P energy: -55.168 bonds (distance) P-C4' energy: -65.798 flat angles C4'-P-C4' energy: -65.676 flat angles P-C4'-P energy: -42.056 tors. eta vs tors. theta energy: -89.102 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1256.689215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.689215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.489215 (E_RNA) where: Base-Base interactions energy: -749.172 where: short stacking energy: -299.778 Base-Backbone interact. energy: -0.908 local terms energy: -319.409067 where: bonds (distance) C4'-P energy: -61.404 bonds (distance) P-C4' energy: -58.190 flat angles C4'-P-C4' energy: -68.390 flat angles P-C4'-P energy: -45.372 tors. eta vs tors. theta energy: -86.053 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1125.020884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.020884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.420884 (E_RNA) where: Base-Base interactions energy: -674.538 where: short stacking energy: -284.904 Base-Backbone interact. energy: 0.724 local terms energy: -294.606794 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -69.792 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -86.317 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1115.344490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.344490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.344490 (E_RNA) where: Base-Base interactions energy: -647.235 where: short stacking energy: -265.334 Base-Backbone interact. energy: -0.286 local terms energy: -287.823110 where: bonds (distance) C4'-P energy: -58.626 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -55.899 flat angles P-C4'-P energy: -45.893 tors. eta vs tors. theta energy: -76.099 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1090.546825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.546825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.146825 (E_RNA) where: Base-Base interactions energy: -638.069 where: short stacking energy: -262.523 Base-Backbone interact. energy: 3.428 local terms energy: -270.506660 where: bonds (distance) C4'-P energy: -54.612 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -62.997 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -67.602 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1072.618332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.618332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.218332 (E_RNA) where: Base-Base interactions energy: -590.866 where: short stacking energy: -237.042 Base-Backbone interact. energy: 0.113 local terms energy: -287.464898 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -62.361 flat angles C4'-P-C4' energy: -65.205 flat angles P-C4'-P energy: -39.778 tors. eta vs tors. theta energy: -67.802 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -829.206447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.206447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.606447 (E_RNA) where: Base-Base interactions energy: -472.702 where: short stacking energy: -193.265 Base-Backbone interact. energy: 0.024 local terms energy: -235.928773 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -55.991 flat angles C4'-P-C4' energy: -56.922 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -748.916396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.916396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.516396 (E_RNA) where: Base-Base interactions energy: -432.085 where: short stacking energy: -179.733 Base-Backbone interact. energy: 0.193 local terms energy: -185.624570 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -31.736 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -714.267653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.267653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.667653 (E_RNA) where: Base-Base interactions energy: -406.253 where: short stacking energy: -165.309 Base-Backbone interact. energy: -1.177 local terms energy: -186.237457 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1308.079088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.079088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.079088 (E_RNA) where: Base-Base interactions energy: -790.011 where: short stacking energy: -322.052 Base-Backbone interact. energy: -1.842 local terms energy: -318.226932 where: bonds (distance) C4'-P energy: -60.805 bonds (distance) P-C4' energy: -56.664 flat angles C4'-P-C4' energy: -56.987 flat angles P-C4'-P energy: -51.193 tors. eta vs tors. theta energy: -92.578 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1270.817302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.817302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.217302 (E_RNA) where: Base-Base interactions energy: -752.881 where: short stacking energy: -319.105 Base-Backbone interact. energy: -1.307 local terms energy: -315.029464 where: bonds (distance) C4'-P energy: -59.350 bonds (distance) P-C4' energy: -61.524 flat angles C4'-P-C4' energy: -67.013 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -89.370 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1256.398044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.398044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.398044 (E_RNA) where: Base-Base interactions energy: -732.170 where: short stacking energy: -316.116 Base-Backbone interact. energy: -0.647 local terms energy: -325.581099 where: bonds (distance) C4'-P energy: -63.861 bonds (distance) P-C4' energy: -58.750 flat angles C4'-P-C4' energy: -69.371 flat angles P-C4'-P energy: -44.047 tors. eta vs tors. theta energy: -89.552 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1129.863001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.863001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.263001 (E_RNA) where: Base-Base interactions energy: -650.609 where: short stacking energy: -262.060 Base-Backbone interact. energy: -1.337 local terms energy: -294.316830 where: bonds (distance) C4'-P energy: -56.280 bonds (distance) P-C4' energy: -59.703 flat angles C4'-P-C4' energy: -64.539 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -78.626 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1145.779110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.779110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.579110 (E_RNA) where: Base-Base interactions energy: -689.085 where: short stacking energy: -276.242 Base-Backbone interact. energy: 1.486 local terms energy: -306.980204 where: bonds (distance) C4'-P energy: -54.065 bonds (distance) P-C4' energy: -55.324 flat angles C4'-P-C4' energy: -67.274 flat angles P-C4'-P energy: -49.439 tors. eta vs tors. theta energy: -80.878 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1074.484609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.484609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.484609 (E_RNA) where: Base-Base interactions energy: -606.812 where: short stacking energy: -255.314 Base-Backbone interact. energy: 0.374 local terms energy: -270.047314 where: bonds (distance) C4'-P energy: -52.338 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -64.751 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -61.776 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1010.486022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.486022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.686022 (E_RNA) where: Base-Base interactions energy: -559.426 where: short stacking energy: -214.669 Base-Backbone interact. energy: -1.529 local terms energy: -258.730570 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -54.856 flat angles C4'-P-C4' energy: -66.506 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -835.603198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.603198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.203198 (E_RNA) where: Base-Base interactions energy: -477.184 where: short stacking energy: -200.659 Base-Backbone interact. energy: -0.893 local terms energy: -235.126193 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -54.552 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -765.661062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.661062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.461062 (E_RNA) where: Base-Base interactions energy: -420.473 where: short stacking energy: -164.873 Base-Backbone interact. energy: 0.198 local terms energy: -212.185914 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -54.992 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -711.241815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.241815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.441815 (E_RNA) where: Base-Base interactions energy: -386.871 where: short stacking energy: -170.713 Base-Backbone interact. energy: -0.779 local terms energy: -204.792454 where: bonds (distance) C4'-P energy: -52.847 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -21.140 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1328.279604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.279604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.879604 (E_RNA) where: Base-Base interactions energy: -791.155 where: short stacking energy: -318.517 Base-Backbone interact. energy: -2.970 local terms energy: -339.755335 where: bonds (distance) C4'-P energy: -63.029 bonds (distance) P-C4' energy: -58.465 flat angles C4'-P-C4' energy: -70.948 flat angles P-C4'-P energy: -54.826 tors. eta vs tors. theta energy: -92.488 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1252.751756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.751756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.951756 (E_RNA) where: Base-Base interactions energy: -741.151 where: short stacking energy: -310.103 Base-Backbone interact. energy: -2.643 local terms energy: -309.158400 where: bonds (distance) C4'-P energy: -58.429 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -73.645 flat angles P-C4'-P energy: -43.015 tors. eta vs tors. theta energy: -82.596 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1257.668124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.668124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.668124 (E_RNA) where: Base-Base interactions energy: -737.319 where: short stacking energy: -324.879 Base-Backbone interact. energy: -0.763 local terms energy: -321.586688 where: bonds (distance) C4'-P energy: -47.688 bonds (distance) P-C4' energy: -60.657 flat angles C4'-P-C4' energy: -67.730 flat angles P-C4'-P energy: -52.165 tors. eta vs tors. theta energy: -93.347 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1138.379540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.379540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.179540 (E_RNA) where: Base-Base interactions energy: -642.600 where: short stacking energy: -272.338 Base-Backbone interact. energy: -1.746 local terms energy: -315.833052 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -70.641 flat angles C4'-P-C4' energy: -76.767 flat angles P-C4'-P energy: -42.542 tors. eta vs tors. theta energy: -78.058 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1161.075632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.075632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.475632 (E_RNA) where: Base-Base interactions energy: -708.200 where: short stacking energy: -277.041 Base-Backbone interact. energy: -1.265 local terms energy: -295.010309 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -55.790 flat angles C4'-P-C4' energy: -61.409 flat angles P-C4'-P energy: -43.982 tors. eta vs tors. theta energy: -89.777 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1111.428200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.428200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.428200 (E_RNA) where: Base-Base interactions energy: -634.727 where: short stacking energy: -264.848 Base-Backbone interact. energy: 1.444 local terms energy: -280.145066 where: bonds (distance) C4'-P energy: -59.984 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -60.069 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -69.761 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -981.157399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.157399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.157399 (E_RNA) where: Base-Base interactions energy: -552.651 where: short stacking energy: -238.025 Base-Backbone interact. energy: -1.055 local terms energy: -247.450896 where: bonds (distance) C4'-P energy: -54.867 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -63.158 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -860.853183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.853183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.253183 (E_RNA) where: Base-Base interactions energy: -481.916 where: short stacking energy: -198.037 Base-Backbone interact. energy: -0.057 local terms energy: -258.280705 where: bonds (distance) C4'-P energy: -65.119 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -56.812 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -737.960334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.960334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.160334 (E_RNA) where: Base-Base interactions energy: -395.009 where: short stacking energy: -164.845 Base-Backbone interact. energy: -1.902 local terms energy: -222.249529 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -54.408 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -756.225386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.225386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.225386 (E_RNA) where: Base-Base interactions energy: -418.500 where: short stacking energy: -155.588 Base-Backbone interact. energy: 4.313 local terms energy: -216.038976 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1304.796791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.796791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.196791 (E_RNA) where: Base-Base interactions energy: -775.385 where: short stacking energy: -314.489 Base-Backbone interact. energy: -1.505 local terms energy: -326.306712 where: bonds (distance) C4'-P energy: -61.436 bonds (distance) P-C4' energy: -58.798 flat angles C4'-P-C4' energy: -65.794 flat angles P-C4'-P energy: -43.720 tors. eta vs tors. theta energy: -96.558 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1301.573204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.573204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.773204 (E_RNA) where: Base-Base interactions energy: -760.922 where: short stacking energy: -304.008 Base-Backbone interact. energy: -2.710 local terms energy: -338.141731 where: bonds (distance) C4'-P energy: -65.696 bonds (distance) P-C4' energy: -67.785 flat angles C4'-P-C4' energy: -68.392 flat angles P-C4'-P energy: -48.825 tors. eta vs tors. theta energy: -87.444 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1229.181060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.181060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.181060 (E_RNA) where: Base-Base interactions energy: -714.204 where: short stacking energy: -292.010 Base-Backbone interact. energy: -1.020 local terms energy: -315.956683 where: bonds (distance) C4'-P energy: -55.826 bonds (distance) P-C4' energy: -66.231 flat angles C4'-P-C4' energy: -63.704 flat angles P-C4'-P energy: -41.550 tors. eta vs tors. theta energy: -88.645 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1150.172555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.172555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.372555 (E_RNA) where: Base-Base interactions energy: -706.515 where: short stacking energy: -291.468 Base-Backbone interact. energy: 2.227 local terms energy: -291.084046 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -63.923 flat angles P-C4'-P energy: -45.179 tors. eta vs tors. theta energy: -83.393 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1127.083266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.083266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.683266 (E_RNA) where: Base-Base interactions energy: -654.956 where: short stacking energy: -268.816 Base-Backbone interact. energy: -0.512 local terms energy: -286.214916 where: bonds (distance) C4'-P energy: -62.260 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -60.700 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -71.697 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1130.100138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.100138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.500138 (E_RNA) where: Base-Base interactions energy: -658.943 where: short stacking energy: -268.139 Base-Backbone interact. energy: 1.008 local terms energy: -279.564983 where: bonds (distance) C4'-P energy: -57.696 bonds (distance) P-C4' energy: -53.252 flat angles C4'-P-C4' energy: -59.384 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -71.001 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -974.482400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.482400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.682400 (E_RNA) where: Base-Base interactions energy: -552.140 where: short stacking energy: -230.462 Base-Backbone interact. energy: -3.003 local terms energy: -237.540158 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -51.512 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -54.951 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -801.738474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.738474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.338474 (E_RNA) where: Base-Base interactions energy: -448.826 where: short stacking energy: -177.512 Base-Backbone interact. energy: -0.798 local terms energy: -229.713976 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -58.894 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -47.256 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -764.524585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.524585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.524585 (E_RNA) where: Base-Base interactions energy: -434.936 where: short stacking energy: -184.754 Base-Backbone interact. energy: -2.334 local terms energy: -210.254823 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -55.808 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -825.499807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.499807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.099807 (E_RNA) where: Base-Base interactions energy: -473.769 where: short stacking energy: -186.614 Base-Backbone interact. energy: -1.206 local terms energy: -201.124865 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -44.530 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1303.659491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.659491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.059491 (E_RNA) where: Base-Base interactions energy: -768.372 where: short stacking energy: -321.165 Base-Backbone interact. energy: -3.940 local terms energy: -329.747578 where: bonds (distance) C4'-P energy: -61.905 bonds (distance) P-C4' energy: -64.025 flat angles C4'-P-C4' energy: -60.562 flat angles P-C4'-P energy: -49.543 tors. eta vs tors. theta energy: -93.713 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1293.248878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.248878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.648878 (E_RNA) where: Base-Base interactions energy: -770.574 where: short stacking energy: -322.235 Base-Backbone interact. energy: 1.379 local terms energy: -322.453544 where: bonds (distance) C4'-P energy: -54.674 bonds (distance) P-C4' energy: -55.383 flat angles C4'-P-C4' energy: -71.469 flat angles P-C4'-P energy: -46.940 tors. eta vs tors. theta energy: -93.986 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1246.072424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.072424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.272424 (E_RNA) where: Base-Base interactions energy: -734.600 where: short stacking energy: -311.554 Base-Backbone interact. energy: -0.557 local terms energy: -311.115496 where: bonds (distance) C4'-P energy: -64.704 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -64.879 flat angles P-C4'-P energy: -44.271 tors. eta vs tors. theta energy: -85.733 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1139.925377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.925377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.325377 (E_RNA) where: Base-Base interactions energy: -677.569 where: short stacking energy: -273.989 Base-Backbone interact. energy: -1.959 local terms energy: -303.797604 where: bonds (distance) C4'-P energy: -56.583 bonds (distance) P-C4' energy: -59.367 flat angles C4'-P-C4' energy: -67.179 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -78.570 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1142.640028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.640028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.240028 (E_RNA) where: Base-Base interactions energy: -648.243 where: short stacking energy: -273.012 Base-Backbone interact. energy: -1.304 local terms energy: -307.692937 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -65.486 flat angles C4'-P-C4' energy: -73.365 flat angles P-C4'-P energy: -43.109 tors. eta vs tors. theta energy: -75.377 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1135.525105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.525105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.725105 (E_RNA) where: Base-Base interactions energy: -674.604 where: short stacking energy: -264.545 Base-Backbone interact. energy: 1.696 local terms energy: -262.817232 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -60.617 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -74.664 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -997.062965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.062965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.062965 (E_RNA) where: Base-Base interactions energy: -569.743 where: short stacking energy: -249.747 Base-Backbone interact. energy: -0.359 local terms energy: -246.961230 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -60.986 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -819.024795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.024795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.424795 (E_RNA) where: Base-Base interactions energy: -442.330 where: short stacking energy: -203.669 Base-Backbone interact. energy: 0.188 local terms energy: -256.282238 where: bonds (distance) C4'-P energy: -52.055 bonds (distance) P-C4' energy: -62.483 flat angles C4'-P-C4' energy: -56.780 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -899.895626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.895626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.495626 (E_RNA) where: Base-Base interactions energy: -522.674 where: short stacking energy: -212.700 Base-Backbone interact. energy: -0.378 local terms energy: -218.443515 where: bonds (distance) C4'-P energy: -55.521 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -752.902503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.902503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.502503 (E_RNA) where: Base-Base interactions energy: -422.789 where: short stacking energy: -176.196 Base-Backbone interact. energy: -0.209 local terms energy: -216.504839 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1305.107513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.107513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.507513 (E_RNA) where: Base-Base interactions energy: -779.442 where: short stacking energy: -313.514 Base-Backbone interact. energy: -1.923 local terms energy: -322.142568 where: bonds (distance) C4'-P energy: -58.446 bonds (distance) P-C4' energy: -63.588 flat angles C4'-P-C4' energy: -63.609 flat angles P-C4'-P energy: -52.874 tors. eta vs tors. theta energy: -83.625 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1274.810752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.810752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.010752 (E_RNA) where: Base-Base interactions energy: -771.215 where: short stacking energy: -320.702 Base-Backbone interact. energy: -0.584 local terms energy: -303.211666 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -65.542 flat angles P-C4'-P energy: -50.467 tors. eta vs tors. theta energy: -87.767 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1276.776556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.776556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.776556 (E_RNA) where: Base-Base interactions energy: -755.381 where: short stacking energy: -319.426 Base-Backbone interact. energy: 2.522 local terms energy: -325.917524 where: bonds (distance) C4'-P energy: -56.528 bonds (distance) P-C4' energy: -61.825 flat angles C4'-P-C4' energy: -69.045 flat angles P-C4'-P energy: -46.789 tors. eta vs tors. theta energy: -91.731 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1156.384694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.384694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.784694 (E_RNA) where: Base-Base interactions energy: -664.510 where: short stacking energy: -270.427 Base-Backbone interact. energy: 2.032 local terms energy: -301.306632 where: bonds (distance) C4'-P energy: -53.266 bonds (distance) P-C4' energy: -61.097 flat angles C4'-P-C4' energy: -59.416 flat angles P-C4'-P energy: -43.797 tors. eta vs tors. theta energy: -83.730 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1124.993378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.993378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.593378 (E_RNA) where: Base-Base interactions energy: -710.417 where: short stacking energy: -284.204 Base-Backbone interact. energy: 0.313 local terms energy: -256.489087 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -57.045 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -71.656 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1131.236164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.236164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.036164 (E_RNA) where: Base-Base interactions energy: -653.193 where: short stacking energy: -263.923 Base-Backbone interact. energy: -0.437 local terms energy: -281.405867 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -60.773 flat angles C4'-P-C4' energy: -62.733 flat angles P-C4'-P energy: -41.012 tors. eta vs tors. theta energy: -70.593 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -995.521395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.521395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.921395 (E_RNA) where: Base-Base interactions energy: -563.493 where: short stacking energy: -238.243 Base-Backbone interact. energy: 0.416 local terms energy: -248.844787 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -54.246 flat angles C4'-P-C4' energy: -54.212 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -56.740 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -922.394481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.394481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.594481 (E_RNA) where: Base-Base interactions energy: -517.015 where: short stacking energy: -208.607 Base-Backbone interact. energy: -0.580 local terms energy: -240.999653 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -54.284 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -801.978360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.978360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.978360 (E_RNA) where: Base-Base interactions energy: -446.434 where: short stacking energy: -201.210 Base-Backbone interact. energy: -0.655 local terms energy: -237.889683 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -42.589 tors. eta vs tors. theta energy: -53.053 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -728.505403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.505403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.905403 (E_RNA) where: Base-Base interactions energy: -397.081 where: short stacking energy: -167.520 Base-Backbone interact. energy: 2.031 local terms energy: -212.855305 where: bonds (distance) C4'-P energy: -58.030 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1302.695898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.695898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.495898 (E_RNA) where: Base-Base interactions energy: -781.351 where: short stacking energy: -312.526 Base-Backbone interact. energy: -1.176 local terms energy: -323.968532 where: bonds (distance) C4'-P energy: -62.182 bonds (distance) P-C4' energy: -64.872 flat angles C4'-P-C4' energy: -62.222 flat angles P-C4'-P energy: -49.181 tors. eta vs tors. theta energy: -85.512 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1282.656750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.656750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.256750 (E_RNA) where: Base-Base interactions energy: -774.081 where: short stacking energy: -336.627 Base-Backbone interact. energy: -2.791 local terms energy: -311.384748 where: bonds (distance) C4'-P energy: -55.785 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -62.824 flat angles P-C4'-P energy: -49.873 tors. eta vs tors. theta energy: -92.757 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1289.822133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.822133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.022133 (E_RNA) where: Base-Base interactions energy: -772.602 where: short stacking energy: -313.750 Base-Backbone interact. energy: -1.031 local terms energy: -316.388504 where: bonds (distance) C4'-P energy: -60.725 bonds (distance) P-C4' energy: -55.321 flat angles C4'-P-C4' energy: -64.229 flat angles P-C4'-P energy: -46.230 tors. eta vs tors. theta energy: -89.884 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1149.611288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.611288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.611288 (E_RNA) where: Base-Base interactions energy: -653.975 where: short stacking energy: -264.936 Base-Backbone interact. energy: -0.098 local terms energy: -297.538347 where: bonds (distance) C4'-P energy: -53.499 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -68.508 flat angles P-C4'-P energy: -46.575 tors. eta vs tors. theta energy: -78.546 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1174.559967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.559967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.159967 (E_RNA) where: Base-Base interactions energy: -699.790 where: short stacking energy: -289.669 Base-Backbone interact. energy: 0.120 local terms energy: -280.490028 where: bonds (distance) C4'-P energy: -53.998 bonds (distance) P-C4' energy: -59.982 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -83.815 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1111.194424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.194424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.594424 (E_RNA) where: Base-Base interactions energy: -663.388 where: short stacking energy: -269.447 Base-Backbone interact. energy: -1.534 local terms energy: -289.672657 where: bonds (distance) C4'-P energy: -55.879 bonds (distance) P-C4' energy: -60.280 flat angles C4'-P-C4' energy: -65.845 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -69.842 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -963.828447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.828447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.028447 (E_RNA) where: Base-Base interactions energy: -548.936 where: short stacking energy: -219.057 Base-Backbone interact. energy: -0.508 local terms energy: -241.585417 where: bonds (distance) C4'-P energy: -50.417 bonds (distance) P-C4' energy: -56.665 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -57.973 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -988.775797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.775797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.775797 (E_RNA) where: Base-Base interactions energy: -556.969 where: short stacking energy: -233.354 Base-Backbone interact. energy: 0.279 local terms energy: -243.085923 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -58.594 flat angles C4'-P-C4' energy: -59.376 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -897.776283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.776283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.976283 (E_RNA) where: Base-Base interactions energy: -514.203 where: short stacking energy: -197.622 Base-Backbone interact. energy: 0.884 local terms energy: -229.657129 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -65.333 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -761.680423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.680423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.680423 (E_RNA) where: Base-Base interactions energy: -437.376 where: short stacking energy: -198.631 Base-Backbone interact. energy: 1.553 local terms energy: -217.857778 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1306.828647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.828647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.828647 (E_RNA) where: Base-Base interactions energy: -781.294 where: short stacking energy: -325.302 Base-Backbone interact. energy: -0.784 local terms energy: -326.750877 where: bonds (distance) C4'-P energy: -61.282 bonds (distance) P-C4' energy: -61.618 flat angles C4'-P-C4' energy: -64.989 flat angles P-C4'-P energy: -51.251 tors. eta vs tors. theta energy: -87.611 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1302.161580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.161580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.561580 (E_RNA) where: Base-Base interactions energy: -792.241 where: short stacking energy: -336.174 Base-Backbone interact. energy: -0.388 local terms energy: -316.932516 where: bonds (distance) C4'-P energy: -52.528 bonds (distance) P-C4' energy: -63.091 flat angles C4'-P-C4' energy: -69.683 flat angles P-C4'-P energy: -44.630 tors. eta vs tors. theta energy: -87.001 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1254.791565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.791565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.991565 (E_RNA) where: Base-Base interactions energy: -734.944 where: short stacking energy: -310.808 Base-Backbone interact. energy: -0.223 local terms energy: -319.824632 where: bonds (distance) C4'-P energy: -59.694 bonds (distance) P-C4' energy: -55.947 flat angles C4'-P-C4' energy: -67.096 flat angles P-C4'-P energy: -47.941 tors. eta vs tors. theta energy: -89.147 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1143.613275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.613275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.613275 (E_RNA) where: Base-Base interactions energy: -681.636 where: short stacking energy: -283.988 Base-Backbone interact. energy: 1.205 local terms energy: -265.183168 where: bonds (distance) C4'-P energy: -50.024 bonds (distance) P-C4' energy: -53.024 flat angles C4'-P-C4' energy: -59.687 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -64.928 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1095.599205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.599205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.599205 (E_RNA) where: Base-Base interactions energy: -630.679 where: short stacking energy: -247.838 Base-Backbone interact. energy: -0.477 local terms energy: -275.442538 where: bonds (distance) C4'-P energy: -57.962 bonds (distance) P-C4' energy: -61.326 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -70.704 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1084.524303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.524303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.924303 (E_RNA) where: Base-Base interactions energy: -652.675 where: short stacking energy: -270.086 Base-Backbone interact. energy: -1.645 local terms energy: -273.603969 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -57.978 flat angles C4'-P-C4' energy: -62.366 flat angles P-C4'-P energy: -41.726 tors. eta vs tors. theta energy: -74.098 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1012.585367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.585367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.585367 (E_RNA) where: Base-Base interactions energy: -575.505 where: short stacking energy: -239.751 Base-Backbone interact. energy: 2.770 local terms energy: -250.849936 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -48.330 tors. eta vs tors. theta energy: -56.059 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -984.430064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.430064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.630064 (E_RNA) where: Base-Base interactions energy: -560.478 where: short stacking energy: -240.101 Base-Backbone interact. energy: -0.393 local terms energy: -232.759359 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -57.588 flat angles P-C4'-P energy: -41.143 tors. eta vs tors. theta energy: -63.064 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -907.824228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.824228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.224228 (E_RNA) where: Base-Base interactions energy: -520.246 where: short stacking energy: -207.267 Base-Backbone interact. energy: -0.637 local terms energy: -239.340560 where: bonds (distance) C4'-P energy: -53.209 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -58.129 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -775.277104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.277104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.277104 (E_RNA) where: Base-Base interactions energy: -442.522 where: short stacking energy: -197.185 Base-Backbone interact. energy: -1.174 local terms energy: -223.580855 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -61.238 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1301.008768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.008768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.208768 (E_RNA) where: Base-Base interactions energy: -764.001 where: short stacking energy: -318.575 Base-Backbone interact. energy: -1.700 local terms energy: -335.508266 where: bonds (distance) C4'-P energy: -67.109 bonds (distance) P-C4' energy: -61.055 flat angles C4'-P-C4' energy: -66.448 flat angles P-C4'-P energy: -50.187 tors. eta vs tors. theta energy: -90.710 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1290.926456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.926456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.726456 (E_RNA) where: Base-Base interactions energy: -790.238 where: short stacking energy: -316.705 Base-Backbone interact. energy: -0.945 local terms energy: -303.543224 where: bonds (distance) C4'-P energy: -59.955 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -60.303 flat angles P-C4'-P energy: -42.951 tors. eta vs tors. theta energy: -95.764 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1239.688508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.688508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.688508 (E_RNA) where: Base-Base interactions energy: -722.599 where: short stacking energy: -312.271 Base-Backbone interact. energy: 2.025 local terms energy: -321.114953 where: bonds (distance) C4'-P energy: -66.521 bonds (distance) P-C4' energy: -58.374 flat angles C4'-P-C4' energy: -58.121 flat angles P-C4'-P energy: -52.165 tors. eta vs tors. theta energy: -85.933 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1188.287188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.287188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.687188 (E_RNA) where: Base-Base interactions energy: -697.704 where: short stacking energy: -288.344 Base-Backbone interact. energy: -1.533 local terms energy: -287.450212 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -59.142 flat angles C4'-P-C4' energy: -71.079 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -75.370 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1117.937923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.937923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.137923 (E_RNA) where: Base-Base interactions energy: -683.369 where: short stacking energy: -271.140 Base-Backbone interact. energy: -1.501 local terms energy: -278.268012 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -56.511 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -46.923 tors. eta vs tors. theta energy: -76.807 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1073.224439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.224439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.824439 (E_RNA) where: Base-Base interactions energy: -610.006 where: short stacking energy: -248.071 Base-Backbone interact. energy: -0.903 local terms energy: -276.915367 where: bonds (distance) C4'-P energy: -51.978 bonds (distance) P-C4' energy: -56.645 flat angles C4'-P-C4' energy: -52.866 flat angles P-C4'-P energy: -42.709 tors. eta vs tors. theta energy: -72.717 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1100.442003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.442003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.242003 (E_RNA) where: Base-Base interactions energy: -625.283 where: short stacking energy: -252.792 Base-Backbone interact. energy: 0.634 local terms energy: -279.592252 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -60.363 flat angles C4'-P-C4' energy: -60.767 flat angles P-C4'-P energy: -48.525 tors. eta vs tors. theta energy: -63.836 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -957.937419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.937419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.137419 (E_RNA) where: Base-Base interactions energy: -535.228 where: short stacking energy: -226.122 Base-Backbone interact. energy: 1.760 local terms energy: -233.668857 where: bonds (distance) C4'-P energy: -52.180 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -57.380 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -52.848 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -863.817632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.817632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.417632 (E_RNA) where: Base-Base interactions energy: -485.206 where: short stacking energy: -191.142 Base-Backbone interact. energy: -1.800 local terms energy: -227.412101 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -721.607672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.607672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.807672 (E_RNA) where: Base-Base interactions energy: -415.962 where: short stacking energy: -151.578 Base-Backbone interact. energy: 2.695 local terms energy: -189.540455 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1292.238029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.238029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.238029 (E_RNA) where: Base-Base interactions energy: -760.610 where: short stacking energy: -308.766 Base-Backbone interact. energy: -2.341 local terms energy: -331.287361 where: bonds (distance) C4'-P energy: -65.009 bonds (distance) P-C4' energy: -59.411 flat angles C4'-P-C4' energy: -67.798 flat angles P-C4'-P energy: -47.405 tors. eta vs tors. theta energy: -91.665 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1298.736966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.736966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.936966 (E_RNA) where: Base-Base interactions energy: -783.990 where: short stacking energy: -311.199 Base-Backbone interact. energy: -1.053 local terms energy: -313.894582 where: bonds (distance) C4'-P energy: -58.479 bonds (distance) P-C4' energy: -61.652 flat angles C4'-P-C4' energy: -65.117 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -92.020 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1266.062655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.062655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.862655 (E_RNA) where: Base-Base interactions energy: -741.913 where: short stacking energy: -304.095 Base-Backbone interact. energy: -0.538 local terms energy: -327.411047 where: bonds (distance) C4'-P energy: -63.510 bonds (distance) P-C4' energy: -62.225 flat angles C4'-P-C4' energy: -69.587 flat angles P-C4'-P energy: -48.928 tors. eta vs tors. theta energy: -83.161 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1200.408022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.408022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.608022 (E_RNA) where: Base-Base interactions energy: -716.401 where: short stacking energy: -303.859 Base-Backbone interact. energy: 0.057 local terms energy: -284.263344 where: bonds (distance) C4'-P energy: -53.517 bonds (distance) P-C4' energy: -55.143 flat angles C4'-P-C4' energy: -68.003 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -76.281 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1110.069883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.069883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.669883 (E_RNA) where: Base-Base interactions energy: -664.962 where: short stacking energy: -269.629 Base-Backbone interact. energy: -3.109 local terms energy: -292.599239 where: bonds (distance) C4'-P energy: -57.091 bonds (distance) P-C4' energy: -59.973 flat angles C4'-P-C4' energy: -65.546 flat angles P-C4'-P energy: -39.834 tors. eta vs tors. theta energy: -70.155 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1107.964101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.964101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.164101 (E_RNA) where: Base-Base interactions energy: -650.084 where: short stacking energy: -251.900 Base-Backbone interact. energy: -0.984 local terms energy: -257.096168 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -60.818 flat angles P-C4'-P energy: -42.990 tors. eta vs tors. theta energy: -62.193 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1048.514097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.514097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.714097 (E_RNA) where: Base-Base interactions energy: -610.863 where: short stacking energy: -237.517 Base-Backbone interact. energy: -2.224 local terms energy: -253.627894 where: bonds (distance) C4'-P energy: -55.450 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -66.630 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -976.852146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.852146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.452146 (E_RNA) where: Base-Base interactions energy: -553.008 where: short stacking energy: -237.807 Base-Backbone interact. energy: 4.335 local terms energy: -242.778863 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -60.247 flat angles P-C4'-P energy: -42.294 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -875.464551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.464551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.064551 (E_RNA) where: Base-Base interactions energy: -492.641 where: short stacking energy: -198.571 Base-Backbone interact. energy: -1.135 local terms energy: -232.288991 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -718.238489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.238489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.638489 (E_RNA) where: Base-Base interactions energy: -398.463 where: short stacking energy: -164.727 Base-Backbone interact. energy: 0.304 local terms energy: -199.479670 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1315.471757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.471757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.271757 (E_RNA) where: Base-Base interactions energy: -794.701 where: short stacking energy: -293.798 Base-Backbone interact. energy: -0.942 local terms energy: -323.628108 where: bonds (distance) C4'-P energy: -62.247 bonds (distance) P-C4' energy: -57.636 flat angles C4'-P-C4' energy: -72.589 flat angles P-C4'-P energy: -44.993 tors. eta vs tors. theta energy: -86.162 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1281.536217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.536217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.536217 (E_RNA) where: Base-Base interactions energy: -770.410 where: short stacking energy: -313.146 Base-Backbone interact. energy: -1.760 local terms energy: -311.366081 where: bonds (distance) C4'-P energy: -56.977 bonds (distance) P-C4' energy: -59.435 flat angles C4'-P-C4' energy: -66.834 flat angles P-C4'-P energy: -41.031 tors. eta vs tors. theta energy: -87.090 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1255.233346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.233346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.833346 (E_RNA) where: Base-Base interactions energy: -749.221 where: short stacking energy: -324.302 Base-Backbone interact. energy: -0.352 local terms energy: -311.259893 where: bonds (distance) C4'-P energy: -56.291 bonds (distance) P-C4' energy: -53.781 flat angles C4'-P-C4' energy: -68.516 flat angles P-C4'-P energy: -44.395 tors. eta vs tors. theta energy: -88.278 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1204.345934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.345934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.945934 (E_RNA) where: Base-Base interactions energy: -693.880 where: short stacking energy: -293.121 Base-Backbone interact. energy: 1.349 local terms energy: -317.414732 where: bonds (distance) C4'-P energy: -56.661 bonds (distance) P-C4' energy: -65.947 flat angles C4'-P-C4' energy: -69.034 flat angles P-C4'-P energy: -46.277 tors. eta vs tors. theta energy: -79.496 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1131.273846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.273846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.473846 (E_RNA) where: Base-Base interactions energy: -695.230 where: short stacking energy: -290.690 Base-Backbone interact. energy: -0.645 local terms energy: -280.598058 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -64.116 flat angles P-C4'-P energy: -47.398 tors. eta vs tors. theta energy: -78.616 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1131.027506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.027506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.827506 (E_RNA) where: Base-Base interactions energy: -660.333 where: short stacking energy: -273.481 Base-Backbone interact. energy: -1.097 local terms energy: -273.397740 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -68.332 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -71.972 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1025.114115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.114115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.114115 (E_RNA) where: Base-Base interactions energy: -573.290 where: short stacking energy: -228.032 Base-Backbone interact. energy: -3.264 local terms energy: -259.560293 where: bonds (distance) C4'-P energy: -50.516 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -60.863 flat angles P-C4'-P energy: -40.389 tors. eta vs tors. theta energy: -59.363 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -986.979138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.979138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.979138 (E_RNA) where: Base-Base interactions energy: -541.554 where: short stacking energy: -221.688 Base-Backbone interact. energy: -0.310 local terms energy: -256.115246 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -57.173 flat angles C4'-P-C4' energy: -60.078 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -57.995 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -888.948576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.948576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.148576 (E_RNA) where: Base-Base interactions energy: -502.441 where: short stacking energy: -218.177 Base-Backbone interact. energy: 0.072 local terms energy: -231.779672 where: bonds (distance) C4'-P energy: -59.805 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -742.081990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.081990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.081990 (E_RNA) where: Base-Base interactions energy: -417.292 where: short stacking energy: -182.060 Base-Backbone interact. energy: -2.609 local terms energy: -205.181252 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1316.204079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.204079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.604079 (E_RNA) where: Base-Base interactions energy: -797.339 where: short stacking energy: -321.182 Base-Backbone interact. energy: 0.828 local terms energy: -318.092817 where: bonds (distance) C4'-P energy: -57.157 bonds (distance) P-C4' energy: -62.190 flat angles C4'-P-C4' energy: -60.963 flat angles P-C4'-P energy: -49.699 tors. eta vs tors. theta energy: -88.084 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1303.207736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.207736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.007736 (E_RNA) where: Base-Base interactions energy: -780.149 where: short stacking energy: -337.021 Base-Backbone interact. energy: 1.245 local terms energy: -328.103614 where: bonds (distance) C4'-P energy: -59.106 bonds (distance) P-C4' energy: -57.415 flat angles C4'-P-C4' energy: -72.312 flat angles P-C4'-P energy: -49.093 tors. eta vs tors. theta energy: -90.178 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1234.594561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.594561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.794561 (E_RNA) where: Base-Base interactions energy: -720.631 where: short stacking energy: -300.132 Base-Backbone interact. energy: 0.856 local terms energy: -315.020064 where: bonds (distance) C4'-P energy: -55.989 bonds (distance) P-C4' energy: -60.719 flat angles C4'-P-C4' energy: -67.880 flat angles P-C4'-P energy: -41.340 tors. eta vs tors. theta energy: -89.091 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1201.642987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.642987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.442987 (E_RNA) where: Base-Base interactions energy: -712.112 where: short stacking energy: -278.177 Base-Backbone interact. energy: 0.227 local terms energy: -293.558907 where: bonds (distance) C4'-P energy: -60.174 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -66.925 flat angles P-C4'-P energy: -45.217 tors. eta vs tors. theta energy: -74.359 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1121.321202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.321202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.521202 (E_RNA) where: Base-Base interactions energy: -672.898 where: short stacking energy: -277.109 Base-Backbone interact. energy: -2.017 local terms energy: -291.606592 where: bonds (distance) C4'-P energy: -50.426 bonds (distance) P-C4' energy: -55.199 flat angles C4'-P-C4' energy: -63.013 flat angles P-C4'-P energy: -45.395 tors. eta vs tors. theta energy: -77.574 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1115.010367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.010367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.210367 (E_RNA) where: Base-Base interactions energy: -643.304 where: short stacking energy: -257.257 Base-Backbone interact. energy: -0.037 local terms energy: -271.869659 where: bonds (distance) C4'-P energy: -58.521 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -73.500 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1024.218086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.218086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.418086 (E_RNA) where: Base-Base interactions energy: -575.251 where: short stacking energy: -232.232 Base-Backbone interact. energy: 1.516 local terms energy: -259.683419 where: bonds (distance) C4'-P energy: -54.844 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -64.780 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: -58.514 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1007.362223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.362223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.562223 (E_RNA) where: Base-Base interactions energy: -574.663 where: short stacking energy: -220.082 Base-Backbone interact. energy: -0.099 local terms energy: -241.800616 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -59.201 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -893.468918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.468918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.468918 (E_RNA) where: Base-Base interactions energy: -510.375 where: short stacking energy: -204.697 Base-Backbone interact. energy: 1.975 local terms energy: -241.069710 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -62.907 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -55.291 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -753.266596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.266596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.666596 (E_RNA) where: Base-Base interactions energy: -420.552 where: short stacking energy: -174.508 Base-Backbone interact. energy: 2.047 local terms energy: -214.161770 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -58.470 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1310.151521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.151521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.351521 (E_RNA) where: Base-Base interactions energy: -778.099 where: short stacking energy: -321.484 Base-Backbone interact. energy: -0.443 local terms energy: -331.809080 where: bonds (distance) C4'-P energy: -58.477 bonds (distance) P-C4' energy: -62.507 flat angles C4'-P-C4' energy: -70.241 flat angles P-C4'-P energy: -49.404 tors. eta vs tors. theta energy: -91.179 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1287.968467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.968467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.368467 (E_RNA) where: Base-Base interactions energy: -757.728 where: short stacking energy: -311.905 Base-Backbone interact. energy: -4.060 local terms energy: -324.579928 where: bonds (distance) C4'-P energy: -58.275 bonds (distance) P-C4' energy: -56.411 flat angles C4'-P-C4' energy: -69.688 flat angles P-C4'-P energy: -54.574 tors. eta vs tors. theta energy: -85.631 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1249.849149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.849149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.849149 (E_RNA) where: Base-Base interactions energy: -727.686 where: short stacking energy: -301.112 Base-Backbone interact. energy: -1.573 local terms energy: -322.590682 where: bonds (distance) C4'-P energy: -58.919 bonds (distance) P-C4' energy: -59.311 flat angles C4'-P-C4' energy: -66.381 flat angles P-C4'-P energy: -52.264 tors. eta vs tors. theta energy: -85.715 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1186.294569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.294569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.894569 (E_RNA) where: Base-Base interactions energy: -712.344 where: short stacking energy: -280.175 Base-Backbone interact. energy: 2.839 local terms energy: -282.389461 where: bonds (distance) C4'-P energy: -48.631 bonds (distance) P-C4' energy: -57.397 flat angles C4'-P-C4' energy: -59.102 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -79.100 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1155.567926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.567926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.967926 (E_RNA) where: Base-Base interactions energy: -669.327 where: short stacking energy: -264.504 Base-Backbone interact. energy: 1.431 local terms energy: -286.072900 where: bonds (distance) C4'-P energy: -62.424 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -68.230 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -74.039 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1102.104003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.104003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.504003 (E_RNA) where: Base-Base interactions energy: -664.133 where: short stacking energy: -279.253 Base-Backbone interact. energy: -1.679 local terms energy: -279.691991 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -62.456 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -79.489 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1041.475451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.475451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.075451 (E_RNA) where: Base-Base interactions energy: -594.823 where: short stacking energy: -220.881 Base-Backbone interact. energy: -0.137 local terms energy: -261.115699 where: bonds (distance) C4'-P energy: -58.495 bonds (distance) P-C4' energy: -59.844 flat angles C4'-P-C4' energy: -57.184 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -977.182977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.182977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.182977 (E_RNA) where: Base-Base interactions energy: -540.901 where: short stacking energy: -227.407 Base-Backbone interact. energy: -1.026 local terms energy: -246.256614 where: bonds (distance) C4'-P energy: -56.530 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -54.106 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -903.326051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.326051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.926051 (E_RNA) where: Base-Base interactions energy: -505.071 where: short stacking energy: -201.038 Base-Backbone interact. energy: -1.196 local terms energy: -238.659529 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -59.243 flat angles C4'-P-C4' energy: -56.298 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -738.241607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.241607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.041607 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -172.977 Base-Backbone interact. energy: -0.242 local terms energy: -216.401383 where: bonds (distance) C4'-P energy: -50.015 bonds (distance) P-C4' energy: -57.243 flat angles C4'-P-C4' energy: -56.850 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -29.671 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1309.322853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.322853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.922853 (E_RNA) where: Base-Base interactions energy: -791.936 where: short stacking energy: -314.049 Base-Backbone interact. energy: -1.265 local terms energy: -321.722214 where: bonds (distance) C4'-P energy: -54.872 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -67.591 flat angles P-C4'-P energy: -54.410 tors. eta vs tors. theta energy: -90.805 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1295.043688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.043688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.843688 (E_RNA) where: Base-Base interactions energy: -781.803 where: short stacking energy: -304.640 Base-Backbone interact. energy: -0.832 local terms energy: -316.209450 where: bonds (distance) C4'-P energy: -61.261 bonds (distance) P-C4' energy: -54.907 flat angles C4'-P-C4' energy: -59.776 flat angles P-C4'-P energy: -49.731 tors. eta vs tors. theta energy: -90.535 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1249.908194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.908194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.908194 (E_RNA) where: Base-Base interactions energy: -742.823 where: short stacking energy: -315.054 Base-Backbone interact. energy: -2.080 local terms energy: -307.005121 where: bonds (distance) C4'-P energy: -60.670 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -66.566 flat angles P-C4'-P energy: -47.002 tors. eta vs tors. theta energy: -85.769 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1211.722562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.722562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.122562 (E_RNA) where: Base-Base interactions energy: -709.986 where: short stacking energy: -283.283 Base-Backbone interact. energy: -0.604 local terms energy: -299.531908 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -51.632 flat angles C4'-P-C4' energy: -62.736 flat angles P-C4'-P energy: -53.021 tors. eta vs tors. theta energy: -85.018 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1164.741993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.741993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.541993 (E_RNA) where: Base-Base interactions energy: -673.234 where: short stacking energy: -274.740 Base-Backbone interact. energy: 0.210 local terms energy: -295.517393 where: bonds (distance) C4'-P energy: -54.992 bonds (distance) P-C4' energy: -55.801 flat angles C4'-P-C4' energy: -63.629 flat angles P-C4'-P energy: -46.900 tors. eta vs tors. theta energy: -74.195 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1095.450846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.450846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.050846 (E_RNA) where: Base-Base interactions energy: -643.927 where: short stacking energy: -256.538 Base-Backbone interact. energy: -0.896 local terms energy: -292.228511 where: bonds (distance) C4'-P energy: -49.923 bonds (distance) P-C4' energy: -56.334 flat angles C4'-P-C4' energy: -61.448 flat angles P-C4'-P energy: -46.896 tors. eta vs tors. theta energy: -77.627 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1088.042834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.042834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.842834 (E_RNA) where: Base-Base interactions energy: -626.404 where: short stacking energy: -244.248 Base-Backbone interact. energy: 3.894 local terms energy: -269.332427 where: bonds (distance) C4'-P energy: -58.699 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -56.123 flat angles P-C4'-P energy: -43.156 tors. eta vs tors. theta energy: -64.589 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -988.116944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.116944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.716944 (E_RNA) where: Base-Base interactions energy: -539.624 where: short stacking energy: -231.245 Base-Backbone interact. energy: 3.760 local terms energy: -266.852890 where: bonds (distance) C4'-P energy: -54.579 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -63.347 flat angles P-C4'-P energy: -43.832 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -893.156578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.156578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.156578 (E_RNA) where: Base-Base interactions energy: -500.493 where: short stacking energy: -200.887 Base-Backbone interact. energy: 3.373 local terms energy: -234.036962 where: bonds (distance) C4'-P energy: -54.660 bonds (distance) P-C4' energy: -55.815 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -706.119622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.119622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.519622 (E_RNA) where: Base-Base interactions energy: -372.138 where: short stacking energy: -154.488 Base-Backbone interact. energy: -1.466 local terms energy: -220.915459 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -60.227 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1317.405228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.405228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.805228 (E_RNA) where: Base-Base interactions energy: -783.161 where: short stacking energy: -319.767 Base-Backbone interact. energy: 0.081 local terms energy: -332.725930 where: bonds (distance) C4'-P energy: -58.071 bonds (distance) P-C4' energy: -64.754 flat angles C4'-P-C4' energy: -71.168 flat angles P-C4'-P energy: -50.313 tors. eta vs tors. theta energy: -88.420 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1312.597928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.597928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.597928 (E_RNA) where: Base-Base interactions energy: -786.258 where: short stacking energy: -321.476 Base-Backbone interact. energy: -0.397 local terms energy: -327.942665 where: bonds (distance) C4'-P energy: -58.732 bonds (distance) P-C4' energy: -62.106 flat angles C4'-P-C4' energy: -70.345 flat angles P-C4'-P energy: -43.417 tors. eta vs tors. theta energy: -93.343 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1267.110174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.110174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.910174 (E_RNA) where: Base-Base interactions energy: -774.263 where: short stacking energy: -316.023 Base-Backbone interact. energy: -0.294 local terms energy: -305.353651 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -67.182 flat angles P-C4'-P energy: -51.337 tors. eta vs tors. theta energy: -86.948 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1209.794898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.794898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.594898 (E_RNA) where: Base-Base interactions energy: -715.143 where: short stacking energy: -269.674 Base-Backbone interact. energy: -0.618 local terms energy: -297.833106 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -62.356 flat angles C4'-P-C4' energy: -63.997 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -82.068 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1131.590346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.590346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.990346 (E_RNA) where: Base-Base interactions energy: -669.940 where: short stacking energy: -276.162 Base-Backbone interact. energy: -2.064 local terms energy: -302.985920 where: bonds (distance) C4'-P energy: -54.391 bonds (distance) P-C4' energy: -55.776 flat angles C4'-P-C4' energy: -62.962 flat angles P-C4'-P energy: -42.688 tors. eta vs tors. theta energy: -87.168 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1125.004126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.004126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.804126 (E_RNA) where: Base-Base interactions energy: -650.759 where: short stacking energy: -251.674 Base-Backbone interact. energy: 4.844 local terms energy: -282.889613 where: bonds (distance) C4'-P energy: -53.656 bonds (distance) P-C4' energy: -60.097 flat angles C4'-P-C4' energy: -58.223 flat angles P-C4'-P energy: -39.131 tors. eta vs tors. theta energy: -71.782 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1061.676315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.676315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.276315 (E_RNA) where: Base-Base interactions energy: -628.339 where: short stacking energy: -252.558 Base-Backbone interact. energy: -1.561 local terms energy: -246.376027 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -56.995 flat angles P-C4'-P energy: -41.983 tors. eta vs tors. theta energy: -65.926 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1010.831135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.831135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.231135 (E_RNA) where: Base-Base interactions energy: -553.730 where: short stacking energy: -236.633 Base-Backbone interact. energy: -0.066 local terms energy: -264.435278 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -62.678 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -36.959 tors. eta vs tors. theta energy: -72.123 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -914.144654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.144654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.744654 (E_RNA) where: Base-Base interactions energy: -514.150 where: short stacking energy: -209.294 Base-Backbone interact. energy: -3.178 local terms energy: -220.417176 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -57.270 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -54.669 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -729.377594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.377594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.377594 (E_RNA) where: Base-Base interactions energy: -398.508 where: short stacking energy: -183.891 Base-Backbone interact. energy: -0.753 local terms energy: -213.116753 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -55.248 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1299.678059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.678059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.678059 (E_RNA) where: Base-Base interactions energy: -770.769 where: short stacking energy: -306.948 Base-Backbone interact. energy: -0.675 local terms energy: -330.233477 where: bonds (distance) C4'-P energy: -61.420 bonds (distance) P-C4' energy: -60.174 flat angles C4'-P-C4' energy: -70.509 flat angles P-C4'-P energy: -50.549 tors. eta vs tors. theta energy: -87.581 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1305.181152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.181152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.581152 (E_RNA) where: Base-Base interactions energy: -762.961 where: short stacking energy: -304.701 Base-Backbone interact. energy: -0.286 local terms energy: -340.334612 where: bonds (distance) C4'-P energy: -62.432 bonds (distance) P-C4' energy: -67.704 flat angles C4'-P-C4' energy: -68.630 flat angles P-C4'-P energy: -47.971 tors. eta vs tors. theta energy: -93.598 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1260.177664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.177664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.777664 (E_RNA) where: Base-Base interactions energy: -754.770 where: short stacking energy: -306.328 Base-Backbone interact. energy: -1.459 local terms energy: -309.548745 where: bonds (distance) C4'-P energy: -56.650 bonds (distance) P-C4' energy: -64.761 flat angles C4'-P-C4' energy: -60.228 flat angles P-C4'-P energy: -40.980 tors. eta vs tors. theta energy: -86.930 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1206.828452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.828452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.628452 (E_RNA) where: Base-Base interactions energy: -724.204 where: short stacking energy: -292.487 Base-Backbone interact. energy: -0.227 local terms energy: -286.197748 where: bonds (distance) C4'-P energy: -56.116 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -63.075 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -83.743 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1098.287548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.287548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.687548 (E_RNA) where: Base-Base interactions energy: -663.544 where: short stacking energy: -274.120 Base-Backbone interact. energy: -0.852 local terms energy: -277.291426 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -55.159 flat angles C4'-P-C4' energy: -62.319 flat angles P-C4'-P energy: -44.159 tors. eta vs tors. theta energy: -78.726 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1067.551242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.551242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.951242 (E_RNA) where: Base-Base interactions energy: -607.084 where: short stacking energy: -225.971 Base-Backbone interact. energy: -0.710 local terms energy: -267.156929 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -61.117 flat angles P-C4'-P energy: -48.408 tors. eta vs tors. theta energy: -54.940 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1112.664189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.664189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.664189 (E_RNA) where: Base-Base interactions energy: -661.071 where: short stacking energy: -272.162 Base-Backbone interact. energy: -3.479 local terms energy: -250.114098 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -54.784 flat angles C4'-P-C4' energy: -63.938 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -62.886 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -975.950521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.950521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.150521 (E_RNA) where: Base-Base interactions energy: -585.360 where: short stacking energy: -248.183 Base-Backbone interact. energy: -3.702 local terms energy: -214.088437 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -61.236 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1003.289247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.289247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.489247 (E_RNA) where: Base-Base interactions energy: -558.570 where: short stacking energy: -241.739 Base-Backbone interact. energy: 1.254 local terms energy: -255.172912 where: bonds (distance) C4'-P energy: -51.630 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -52.246 flat angles P-C4'-P energy: -42.668 tors. eta vs tors. theta energy: -59.366 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -730.376447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.376447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.776447 (E_RNA) where: Base-Base interactions energy: -414.802 where: short stacking energy: -177.870 Base-Backbone interact. energy: 0.198 local terms energy: -195.172619 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -49.097 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1296.631412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.631412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.231412 (E_RNA) where: Base-Base interactions energy: -775.255 where: short stacking energy: -300.009 Base-Backbone interact. energy: 0.439 local terms energy: -327.414972 where: bonds (distance) C4'-P energy: -63.098 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -71.569 flat angles P-C4'-P energy: -51.011 tors. eta vs tors. theta energy: -87.155 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1305.413191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.413191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.613191 (E_RNA) where: Base-Base interactions energy: -784.961 where: short stacking energy: -333.262 Base-Backbone interact. energy: -1.890 local terms energy: -318.762055 where: bonds (distance) C4'-P energy: -59.084 bonds (distance) P-C4' energy: -54.546 flat angles C4'-P-C4' energy: -69.119 flat angles P-C4'-P energy: -47.321 tors. eta vs tors. theta energy: -88.692 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1272.317689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.317689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.717689 (E_RNA) where: Base-Base interactions energy: -761.843 where: short stacking energy: -316.199 Base-Backbone interact. energy: -2.209 local terms energy: -306.665799 where: bonds (distance) C4'-P energy: -62.971 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -70.359 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -83.877 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1226.591589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.591589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.391589 (E_RNA) where: Base-Base interactions energy: -746.265 where: short stacking energy: -286.820 Base-Backbone interact. energy: -1.671 local terms energy: -291.455664 where: bonds (distance) C4'-P energy: -54.354 bonds (distance) P-C4' energy: -62.390 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -47.253 tors. eta vs tors. theta energy: -68.992 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1123.284889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.284889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.684889 (E_RNA) where: Base-Base interactions energy: -689.270 where: short stacking energy: -296.393 Base-Backbone interact. energy: 5.455 local terms energy: -282.870182 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -55.900 flat angles C4'-P-C4' energy: -60.767 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -86.819 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1066.800834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.800834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.200834 (E_RNA) where: Base-Base interactions energy: -628.068 where: short stacking energy: -255.757 Base-Backbone interact. energy: -2.441 local terms energy: -243.692136 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -57.491 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -62.214 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1102.591200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.591200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.991200 (E_RNA) where: Base-Base interactions energy: -638.676 where: short stacking energy: -253.122 Base-Backbone interact. energy: -1.974 local terms energy: -269.341068 where: bonds (distance) C4'-P energy: -49.596 bonds (distance) P-C4' energy: -52.137 flat angles C4'-P-C4' energy: -57.330 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -74.512 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -989.852801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.852801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.852801 (E_RNA) where: Base-Base interactions energy: -594.223 where: short stacking energy: -229.166 Base-Backbone interact. energy: -3.048 local terms energy: -221.582321 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -51.664 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -52.825 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1019.634145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.634145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.034145 (E_RNA) where: Base-Base interactions energy: -596.180 where: short stacking energy: -227.112 Base-Backbone interact. energy: -0.750 local terms energy: -239.104600 where: bonds (distance) C4'-P energy: -58.822 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -55.448 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -731.084502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.084502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.284502 (E_RNA) where: Base-Base interactions energy: -391.408 where: short stacking energy: -169.647 Base-Backbone interact. energy: 0.852 local terms energy: -221.728390 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -56.061 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1311.398089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.398089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.198089 (E_RNA) where: Base-Base interactions energy: -799.040 where: short stacking energy: -314.317 Base-Backbone interact. energy: -2.888 local terms energy: -313.270829 where: bonds (distance) C4'-P energy: -60.934 bonds (distance) P-C4' energy: -54.394 flat angles C4'-P-C4' energy: -68.952 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -87.087 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1304.158896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.158896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.358896 (E_RNA) where: Base-Base interactions energy: -779.848 where: short stacking energy: -312.239 Base-Backbone interact. energy: -2.396 local terms energy: -322.114935 where: bonds (distance) C4'-P energy: -62.319 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -70.967 flat angles P-C4'-P energy: -44.048 tors. eta vs tors. theta energy: -92.145 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1255.297335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.297335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.497335 (E_RNA) where: Base-Base interactions energy: -737.659 where: short stacking energy: -305.299 Base-Backbone interact. energy: -1.874 local terms energy: -315.964534 where: bonds (distance) C4'-P energy: -54.208 bonds (distance) P-C4' energy: -63.402 flat angles C4'-P-C4' energy: -69.294 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -89.892 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1226.781835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.781835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.581835 (E_RNA) where: Base-Base interactions energy: -736.632 where: short stacking energy: -303.675 Base-Backbone interact. energy: -3.722 local terms energy: -290.227070 where: bonds (distance) C4'-P energy: -51.808 bonds (distance) P-C4' energy: -58.044 flat angles C4'-P-C4' energy: -62.923 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -79.758 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1132.954248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.954248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.754248 (E_RNA) where: Base-Base interactions energy: -707.118 where: short stacking energy: -289.908 Base-Backbone interact. energy: 3.811 local terms energy: -278.447234 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -60.134 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -82.200 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1140.582156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.582156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.382156 (E_RNA) where: Base-Base interactions energy: -661.698 where: short stacking energy: -260.276 Base-Backbone interact. energy: -2.200 local terms energy: -280.483918 where: bonds (distance) C4'-P energy: -49.381 bonds (distance) P-C4' energy: -63.280 flat angles C4'-P-C4' energy: -65.142 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -63.813 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1092.104399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.104399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.104399 (E_RNA) where: Base-Base interactions energy: -629.142 where: short stacking energy: -247.816 Base-Backbone interact. energy: -2.960 local terms energy: -271.002784 where: bonds (distance) C4'-P energy: -58.679 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -56.784 flat angles P-C4'-P energy: -41.969 tors. eta vs tors. theta energy: -61.856 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -963.899895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.899895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.099895 (E_RNA) where: Base-Base interactions energy: -540.832 where: short stacking energy: -228.274 Base-Backbone interact. energy: -2.008 local terms energy: -239.259726 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -53.520 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -40.801 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -951.510880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.510880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.510880 (E_RNA) where: Base-Base interactions energy: -531.478 where: short stacking energy: -206.739 Base-Backbone interact. energy: -0.283 local terms energy: -239.749800 where: bonds (distance) C4'-P energy: -49.965 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -54.117 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -717.101086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.101086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.101086 (E_RNA) where: Base-Base interactions energy: -370.313 where: short stacking energy: -152.649 Base-Backbone interact. energy: -0.254 local terms energy: -229.534295 where: bonds (distance) C4'-P energy: -63.936 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1308.849295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.849295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.249295 (E_RNA) where: Base-Base interactions energy: -799.656 where: short stacking energy: -313.591 Base-Backbone interact. energy: -1.346 local terms energy: -306.247469 where: bonds (distance) C4'-P energy: -60.332 bonds (distance) P-C4' energy: -49.935 flat angles C4'-P-C4' energy: -64.037 flat angles P-C4'-P energy: -45.694 tors. eta vs tors. theta energy: -86.250 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1291.889077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.889077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.289077 (E_RNA) where: Base-Base interactions energy: -777.754 where: short stacking energy: -311.281 Base-Backbone interact. energy: 0.588 local terms energy: -313.122926 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -55.752 flat angles C4'-P-C4' energy: -72.171 flat angles P-C4'-P energy: -50.385 tors. eta vs tors. theta energy: -92.387 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1278.106742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.106742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.106742 (E_RNA) where: Base-Base interactions energy: -763.213 where: short stacking energy: -325.760 Base-Backbone interact. energy: -2.260 local terms energy: -314.633782 where: bonds (distance) C4'-P energy: -57.286 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -73.608 flat angles P-C4'-P energy: -40.416 tors. eta vs tors. theta energy: -89.010 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1219.673950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.673950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.073950 (E_RNA) where: Base-Base interactions energy: -730.667 where: short stacking energy: -284.099 Base-Backbone interact. energy: 0.684 local terms energy: -297.090469 where: bonds (distance) C4'-P energy: -53.613 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -67.303 flat angles P-C4'-P energy: -48.682 tors. eta vs tors. theta energy: -73.302 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1184.284486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.284486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.884486 (E_RNA) where: Base-Base interactions energy: -719.372 where: short stacking energy: -294.102 Base-Backbone interact. energy: 4.868 local terms energy: -311.380933 where: bonds (distance) C4'-P energy: -65.459 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -67.524 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -85.646 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1101.160422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.160422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.160422 (E_RNA) where: Base-Base interactions energy: -632.103 where: short stacking energy: -263.788 Base-Backbone interact. energy: -0.209 local terms energy: -270.848388 where: bonds (distance) C4'-P energy: -61.105 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -59.302 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -64.699 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1075.737079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.737079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.537079 (E_RNA) where: Base-Base interactions energy: -632.507 where: short stacking energy: -264.419 Base-Backbone interact. energy: -1.956 local terms energy: -254.073846 where: bonds (distance) C4'-P energy: -56.363 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -61.780 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -63.429 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -982.032975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.032975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.632975 (E_RNA) where: Base-Base interactions energy: -559.008 where: short stacking energy: -227.423 Base-Backbone interact. energy: -2.207 local terms energy: -226.418260 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -51.022 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -41.246 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -988.807685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.807685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.807685 (E_RNA) where: Base-Base interactions energy: -566.917 where: short stacking energy: -230.035 Base-Backbone interact. energy: 0.877 local terms energy: -242.767534 where: bonds (distance) C4'-P energy: -52.274 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -60.101 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -54.206 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -731.049193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.049193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.849193 (E_RNA) where: Base-Base interactions energy: -400.101 where: short stacking energy: -174.150 Base-Backbone interact. energy: -0.164 local terms energy: -215.583907 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -58.644 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1301.577747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.577747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.377747 (E_RNA) where: Base-Base interactions energy: -779.008 where: short stacking energy: -315.326 Base-Backbone interact. energy: -2.512 local terms energy: -323.857792 where: bonds (distance) C4'-P energy: -62.566 bonds (distance) P-C4' energy: -67.168 flat angles C4'-P-C4' energy: -64.294 flat angles P-C4'-P energy: -41.734 tors. eta vs tors. theta energy: -88.096 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1288.427122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.427122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.227122 (E_RNA) where: Base-Base interactions energy: -773.139 where: short stacking energy: -310.955 Base-Backbone interact. energy: 1.380 local terms energy: -320.467662 where: bonds (distance) C4'-P energy: -59.002 bonds (distance) P-C4' energy: -59.494 flat angles C4'-P-C4' energy: -69.909 flat angles P-C4'-P energy: -46.916 tors. eta vs tors. theta energy: -85.148 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1264.028782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.028782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.028782 (E_RNA) where: Base-Base interactions energy: -743.628 where: short stacking energy: -316.506 Base-Backbone interact. energy: 0.325 local terms energy: -322.725823 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -64.243 flat angles C4'-P-C4' energy: -70.761 flat angles P-C4'-P energy: -47.258 tors. eta vs tors. theta energy: -88.435 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1174.074329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.074329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.474329 (E_RNA) where: Base-Base interactions energy: -714.714 where: short stacking energy: -286.405 Base-Backbone interact. energy: -3.075 local terms energy: -263.685264 where: bonds (distance) C4'-P energy: -55.312 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -40.832 tors. eta vs tors. theta energy: -68.050 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1173.375492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.375492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.575492 (E_RNA) where: Base-Base interactions energy: -706.938 where: short stacking energy: -292.553 Base-Backbone interact. energy: 0.806 local terms energy: -312.443114 where: bonds (distance) C4'-P energy: -58.681 bonds (distance) P-C4' energy: -63.789 flat angles C4'-P-C4' energy: -60.895 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -91.621 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1103.380441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.380441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.780441 (E_RNA) where: Base-Base interactions energy: -632.109 where: short stacking energy: -272.335 Base-Backbone interact. energy: 0.159 local terms energy: -278.829952 where: bonds (distance) C4'-P energy: -53.382 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -62.538 flat angles P-C4'-P energy: -41.234 tors. eta vs tors. theta energy: -72.056 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1060.933752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.933752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.733752 (E_RNA) where: Base-Base interactions energy: -594.471 where: short stacking energy: -238.513 Base-Backbone interact. energy: -1.189 local terms energy: -269.073474 where: bonds (distance) C4'-P energy: -56.206 bonds (distance) P-C4' energy: -58.637 flat angles C4'-P-C4' energy: -56.021 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -64.042 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -984.216438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.216438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.816438 (E_RNA) where: Base-Base interactions energy: -543.640 where: short stacking energy: -222.490 Base-Backbone interact. energy: -2.451 local terms energy: -252.724865 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -66.555 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -945.185967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.185967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.785967 (E_RNA) where: Base-Base interactions energy: -515.033 where: short stacking energy: -209.905 Base-Backbone interact. energy: -4.230 local terms energy: -240.523036 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -59.797 flat angles C4'-P-C4' energy: -58.710 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -734.539230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.539230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.139230 (E_RNA) where: Base-Base interactions energy: -393.097 where: short stacking energy: -178.704 Base-Backbone interact. energy: 3.235 local terms energy: -231.277152 where: bonds (distance) C4'-P energy: -50.251 bonds (distance) P-C4' energy: -54.077 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1305.154950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.154950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.554950 (E_RNA) where: Base-Base interactions energy: -777.939 where: short stacking energy: -323.651 Base-Backbone interact. energy: -2.831 local terms energy: -322.784349 where: bonds (distance) C4'-P energy: -57.816 bonds (distance) P-C4' energy: -58.641 flat angles C4'-P-C4' energy: -68.027 flat angles P-C4'-P energy: -48.791 tors. eta vs tors. theta energy: -89.509 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1293.999703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.999703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.799703 (E_RNA) where: Base-Base interactions energy: -781.242 where: short stacking energy: -306.289 Base-Backbone interact. energy: -1.407 local terms energy: -315.150849 where: bonds (distance) C4'-P energy: -56.957 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -66.445 flat angles P-C4'-P energy: -49.214 tors. eta vs tors. theta energy: -87.899 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1260.184556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.184556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.584556 (E_RNA) where: Base-Base interactions energy: -740.039 where: short stacking energy: -301.885 Base-Backbone interact. energy: -1.429 local terms energy: -317.116419 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -58.507 flat angles C4'-P-C4' energy: -64.924 flat angles P-C4'-P energy: -46.229 tors. eta vs tors. theta energy: -92.409 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1208.285759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.285759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.685759 (E_RNA) where: Base-Base interactions energy: -697.321 where: short stacking energy: -284.135 Base-Backbone interact. energy: -0.715 local terms energy: -317.649878 where: bonds (distance) C4'-P energy: -67.497 bonds (distance) P-C4' energy: -57.621 flat angles C4'-P-C4' energy: -66.115 flat angles P-C4'-P energy: -51.458 tors. eta vs tors. theta energy: -74.959 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1172.582034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.582034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.382034 (E_RNA) where: Base-Base interactions energy: -722.126 where: short stacking energy: -292.134 Base-Backbone interact. energy: -1.419 local terms energy: -297.837028 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -60.120 flat angles C4'-P-C4' energy: -57.106 flat angles P-C4'-P energy: -42.927 tors. eta vs tors. theta energy: -86.041 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1107.712354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.712354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.512354 (E_RNA) where: Base-Base interactions energy: -634.686 where: short stacking energy: -269.709 Base-Backbone interact. energy: -1.478 local terms energy: -275.348829 where: bonds (distance) C4'-P energy: -52.511 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -59.009 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -75.913 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1072.274396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.274396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.674396 (E_RNA) where: Base-Base interactions energy: -636.098 where: short stacking energy: -248.904 Base-Backbone interact. energy: 0.130 local terms energy: -243.707059 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -63.875 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -69.791 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -972.984778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.984778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.984778 (E_RNA) where: Base-Base interactions energy: -530.002 where: short stacking energy: -213.447 Base-Backbone interact. energy: -1.077 local terms energy: -252.906018 where: bonds (distance) C4'-P energy: -57.599 bonds (distance) P-C4' energy: -53.809 flat angles C4'-P-C4' energy: -63.084 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -920.218941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.218941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.618941 (E_RNA) where: Base-Base interactions energy: -526.149 where: short stacking energy: -207.768 Base-Backbone interact. energy: -1.858 local terms energy: -208.611862 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -60.044 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -715.487173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.487173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.887173 (E_RNA) where: Base-Base interactions energy: -350.677 where: short stacking energy: -154.449 Base-Backbone interact. energy: -1.228 local terms energy: -242.981740 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -62.610 flat angles C4'-P-C4' energy: -61.682 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1292.282869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.282869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.482869 (E_RNA) where: Base-Base interactions energy: -770.270 where: short stacking energy: -315.749 Base-Backbone interact. energy: -0.082 local terms energy: -322.131409 where: bonds (distance) C4'-P energy: -63.754 bonds (distance) P-C4' energy: -54.161 flat angles C4'-P-C4' energy: -69.880 flat angles P-C4'-P energy: -47.842 tors. eta vs tors. theta energy: -86.495 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1296.277708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.277708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.477708 (E_RNA) where: Base-Base interactions energy: -771.069 where: short stacking energy: -313.460 Base-Backbone interact. energy: -0.653 local terms energy: -324.754982 where: bonds (distance) C4'-P energy: -55.134 bonds (distance) P-C4' energy: -56.644 flat angles C4'-P-C4' energy: -65.326 flat angles P-C4'-P energy: -56.530 tors. eta vs tors. theta energy: -91.121 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1233.763684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.763684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.963684 (E_RNA) where: Base-Base interactions energy: -730.130 where: short stacking energy: -309.225 Base-Backbone interact. energy: 1.120 local terms energy: -304.954090 where: bonds (distance) C4'-P energy: -53.962 bonds (distance) P-C4' energy: -56.775 flat angles C4'-P-C4' energy: -65.709 flat angles P-C4'-P energy: -42.755 tors. eta vs tors. theta energy: -85.753 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1151.814097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.814097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.414097 (E_RNA) where: Base-Base interactions energy: -712.386 where: short stacking energy: -284.741 Base-Backbone interact. energy: 0.361 local terms energy: -281.388556 where: bonds (distance) C4'-P energy: -49.951 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -57.124 flat angles P-C4'-P energy: -41.430 tors. eta vs tors. theta energy: -79.914 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1190.132739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.132739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.132739 (E_RNA) where: Base-Base interactions energy: -702.139 where: short stacking energy: -275.971 Base-Backbone interact. energy: -1.169 local terms energy: -288.824742 where: bonds (distance) C4'-P energy: -57.808 bonds (distance) P-C4' energy: -59.601 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -79.051 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1046.006747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.006747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.406747 (E_RNA) where: Base-Base interactions energy: -614.855 where: short stacking energy: -230.282 Base-Backbone interact. energy: 2.214 local terms energy: -249.765950 where: bonds (distance) C4'-P energy: -58.727 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -63.298 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1045.854067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.854067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.054067 (E_RNA) where: Base-Base interactions energy: -613.638 where: short stacking energy: -234.598 Base-Backbone interact. energy: -0.176 local terms energy: -232.240205 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -59.991 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1038.070136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.070136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.870136 (E_RNA) where: Base-Base interactions energy: -605.096 where: short stacking energy: -236.677 Base-Backbone interact. energy: 0.789 local terms energy: -246.562549 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -57.366 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -61.766 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -943.351108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.351108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.351108 (E_RNA) where: Base-Base interactions energy: -544.384 where: short stacking energy: -214.803 Base-Backbone interact. energy: 5.542 local terms energy: -224.508385 where: bonds (distance) C4'-P energy: -52.340 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -737.752489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.752489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.952489 (E_RNA) where: Base-Base interactions energy: -406.585 where: short stacking energy: -176.331 Base-Backbone interact. energy: -0.589 local terms energy: -220.778501 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -59.403 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1321.870510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.870510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.270510 (E_RNA) where: Base-Base interactions energy: -804.800 where: short stacking energy: -329.823 Base-Backbone interact. energy: -0.939 local terms energy: -323.531599 where: bonds (distance) C4'-P energy: -57.240 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -71.042 flat angles P-C4'-P energy: -52.417 tors. eta vs tors. theta energy: -94.346 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1281.846519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.846519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.046519 (E_RNA) where: Base-Base interactions energy: -772.748 where: short stacking energy: -307.013 Base-Backbone interact. energy: -0.899 local terms energy: -317.399920 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -66.227 flat angles C4'-P-C4' energy: -65.790 flat angles P-C4'-P energy: -51.049 tors. eta vs tors. theta energy: -85.448 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1254.974340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.974340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.974340 (E_RNA) where: Base-Base interactions energy: -737.582 where: short stacking energy: -308.769 Base-Backbone interact. energy: -1.485 local terms energy: -317.907647 where: bonds (distance) C4'-P energy: -51.054 bonds (distance) P-C4' energy: -62.642 flat angles C4'-P-C4' energy: -68.819 flat angles P-C4'-P energy: -44.027 tors. eta vs tors. theta energy: -91.365 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1139.626514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.626514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.826514 (E_RNA) where: Base-Base interactions energy: -701.198 where: short stacking energy: -271.948 Base-Backbone interact. energy: 0.932 local terms energy: -284.560438 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -58.213 flat angles C4'-P-C4' energy: -69.421 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -74.911 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1191.125213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.125213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.325213 (E_RNA) where: Base-Base interactions energy: -705.922 where: short stacking energy: -272.412 Base-Backbone interact. energy: 0.233 local terms energy: -294.635858 where: bonds (distance) C4'-P energy: -53.263 bonds (distance) P-C4' energy: -61.561 flat angles C4'-P-C4' energy: -65.685 flat angles P-C4'-P energy: -42.281 tors. eta vs tors. theta energy: -71.846 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1046.067985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.067985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.067985 (E_RNA) where: Base-Base interactions energy: -614.009 where: short stacking energy: -228.925 Base-Backbone interact. energy: -1.448 local terms energy: -250.611217 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -52.963 flat angles C4'-P-C4' energy: -63.080 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -55.705 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1033.901367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.901367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.701367 (E_RNA) where: Base-Base interactions energy: -571.456 where: short stacking energy: -213.141 Base-Backbone interact. energy: 0.872 local terms energy: -267.116603 where: bonds (distance) C4'-P energy: -60.508 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -59.502 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -62.923 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1066.175306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.175306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.175306 (E_RNA) where: Base-Base interactions energy: -607.761 where: short stacking energy: -244.759 Base-Backbone interact. energy: 0.203 local terms energy: -269.617345 where: bonds (distance) C4'-P energy: -59.274 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -63.279 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -71.039 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -948.693525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.693525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.893525 (E_RNA) where: Base-Base interactions energy: -542.630 where: short stacking energy: -211.161 Base-Backbone interact. energy: 1.881 local terms energy: -226.145178 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -58.931 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -730.606958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.606958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.806958 (E_RNA) where: Base-Base interactions energy: -393.442 where: short stacking energy: -169.964 Base-Backbone interact. energy: -0.657 local terms energy: -217.708374 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -61.270 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -30.365 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1336.761137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.761137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.761137 (E_RNA) where: Base-Base interactions energy: -809.733 where: short stacking energy: -326.463 Base-Backbone interact. energy: -0.813 local terms energy: -328.214786 where: bonds (distance) C4'-P energy: -60.706 bonds (distance) P-C4' energy: -62.697 flat angles C4'-P-C4' energy: -67.422 flat angles P-C4'-P energy: -45.118 tors. eta vs tors. theta energy: -92.270 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1283.596451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.596451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.796451 (E_RNA) where: Base-Base interactions energy: -782.515 where: short stacking energy: -319.699 Base-Backbone interact. energy: 5.766 local terms energy: -307.046796 where: bonds (distance) C4'-P energy: -59.542 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -64.949 flat angles P-C4'-P energy: -47.906 tors. eta vs tors. theta energy: -84.607 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1244.829510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.829510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.029510 (E_RNA) where: Base-Base interactions energy: -749.762 where: short stacking energy: -313.295 Base-Backbone interact. energy: -1.630 local terms energy: -293.637676 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -68.141 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -82.445 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1217.308089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.308089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.308089 (E_RNA) where: Base-Base interactions energy: -716.961 where: short stacking energy: -301.513 Base-Backbone interact. energy: -1.277 local terms energy: -301.070062 where: bonds (distance) C4'-P energy: -55.663 bonds (distance) P-C4' energy: -51.480 flat angles C4'-P-C4' energy: -66.074 flat angles P-C4'-P energy: -45.854 tors. eta vs tors. theta energy: -81.999 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1117.841021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.841021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.041021 (E_RNA) where: Base-Base interactions energy: -669.460 where: short stacking energy: -275.531 Base-Backbone interact. energy: -2.114 local terms energy: -291.467825 where: bonds (distance) C4'-P energy: -52.929 bonds (distance) P-C4' energy: -56.738 flat angles C4'-P-C4' energy: -62.678 flat angles P-C4'-P energy: -44.306 tors. eta vs tors. theta energy: -74.816 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1074.446984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.446984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.046984 (E_RNA) where: Base-Base interactions energy: -622.945 where: short stacking energy: -240.645 Base-Backbone interact. energy: -1.880 local terms energy: -264.222292 where: bonds (distance) C4'-P energy: -50.451 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -63.894 flat angles P-C4'-P energy: -46.239 tors. eta vs tors. theta energy: -55.388 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1053.686763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.686763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.086763 (E_RNA) where: Base-Base interactions energy: -611.946 where: short stacking energy: -255.313 Base-Backbone interact. energy: -2.514 local terms energy: -246.626463 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -64.235 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1029.847302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.847302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.047302 (E_RNA) where: Base-Base interactions energy: -584.960 where: short stacking energy: -245.016 Base-Backbone interact. energy: 0.173 local terms energy: -254.260357 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -60.982 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -61.416 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -926.894161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.894161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.094161 (E_RNA) where: Base-Base interactions energy: -542.540 where: short stacking energy: -205.149 Base-Backbone interact. energy: 4.678 local terms energy: -207.231379 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -740.305895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.305895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.905895 (E_RNA) where: Base-Base interactions energy: -409.592 where: short stacking energy: -172.806 Base-Backbone interact. energy: 2.108 local terms energy: -210.422007 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -53.518 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -31.722 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1333.085779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.085779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.285779 (E_RNA) where: Base-Base interactions energy: -797.304 where: short stacking energy: -321.723 Base-Backbone interact. energy: 1.225 local terms energy: -337.206829 where: bonds (distance) C4'-P energy: -61.379 bonds (distance) P-C4' energy: -66.783 flat angles C4'-P-C4' energy: -77.607 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -92.128 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1277.339229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.339229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.739229 (E_RNA) where: Base-Base interactions energy: -762.782 where: short stacking energy: -301.344 Base-Backbone interact. energy: -1.637 local terms energy: -311.320783 where: bonds (distance) C4'-P energy: -57.297 bonds (distance) P-C4' energy: -58.804 flat angles C4'-P-C4' energy: -61.079 flat angles P-C4'-P energy: -50.669 tors. eta vs tors. theta energy: -83.472 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1250.959130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.959130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.959130 (E_RNA) where: Base-Base interactions energy: -732.226 where: short stacking energy: -305.465 Base-Backbone interact. energy: -1.466 local terms energy: -319.267891 where: bonds (distance) C4'-P energy: -60.951 bonds (distance) P-C4' energy: -64.750 flat angles C4'-P-C4' energy: -66.565 flat angles P-C4'-P energy: -42.519 tors. eta vs tors. theta energy: -84.483 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1193.253061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.253061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.253061 (E_RNA) where: Base-Base interactions energy: -706.236 where: short stacking energy: -295.663 Base-Backbone interact. energy: -1.059 local terms energy: -287.957705 where: bonds (distance) C4'-P energy: -52.311 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -60.604 flat angles P-C4'-P energy: -46.913 tors. eta vs tors. theta energy: -77.696 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1126.783326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.783326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.383326 (E_RNA) where: Base-Base interactions energy: -662.635 where: short stacking energy: -274.158 Base-Backbone interact. energy: -0.366 local terms energy: -278.382688 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -62.525 flat angles P-C4'-P energy: -44.104 tors. eta vs tors. theta energy: -69.303 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1078.239538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.239538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.439538 (E_RNA) where: Base-Base interactions energy: -656.455 where: short stacking energy: -281.844 Base-Backbone interact. energy: -0.878 local terms energy: -275.106207 where: bonds (distance) C4'-P energy: -55.040 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -77.668 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1086.938295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.938295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.738295 (E_RNA) where: Base-Base interactions energy: -600.716 where: short stacking energy: -229.470 Base-Backbone interact. energy: -1.314 local terms energy: -288.707765 where: bonds (distance) C4'-P energy: -55.568 bonds (distance) P-C4' energy: -56.661 flat angles C4'-P-C4' energy: -62.813 flat angles P-C4'-P energy: -46.398 tors. eta vs tors. theta energy: -67.266 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1024.873251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.873251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.873251 (E_RNA) where: Base-Base interactions energy: -577.991 where: short stacking energy: -237.711 Base-Backbone interact. energy: -2.025 local terms energy: -246.857520 where: bonds (distance) C4'-P energy: -55.716 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -55.686 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -53.758 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -979.855666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.855666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.055666 (E_RNA) where: Base-Base interactions energy: -571.459 where: short stacking energy: -214.852 Base-Backbone interact. energy: -1.789 local terms energy: -224.807509 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -59.966 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -737.874965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.874965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.274965 (E_RNA) where: Base-Base interactions energy: -406.872 where: short stacking energy: -181.314 Base-Backbone interact. energy: 0.142 local terms energy: -210.545235 where: bonds (distance) C4'-P energy: -53.521 bonds (distance) P-C4' energy: -54.147 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1323.923322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.923322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.123322 (E_RNA) where: Base-Base interactions energy: -788.068 where: short stacking energy: -323.686 Base-Backbone interact. energy: -0.026 local terms energy: -336.029625 where: bonds (distance) C4'-P energy: -62.563 bonds (distance) P-C4' energy: -65.253 flat angles C4'-P-C4' energy: -68.925 flat angles P-C4'-P energy: -49.487 tors. eta vs tors. theta energy: -89.802 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1253.720128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.720128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.920128 (E_RNA) where: Base-Base interactions energy: -748.272 where: short stacking energy: -301.653 Base-Backbone interact. energy: -1.919 local terms energy: -303.729837 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -60.028 flat angles C4'-P-C4' energy: -63.722 flat angles P-C4'-P energy: -41.643 tors. eta vs tors. theta energy: -85.414 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1248.026968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.026968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.226968 (E_RNA) where: Base-Base interactions energy: -740.899 where: short stacking energy: -301.147 Base-Backbone interact. energy: -1.223 local terms energy: -306.104983 where: bonds (distance) C4'-P energy: -59.065 bonds (distance) P-C4' energy: -56.299 flat angles C4'-P-C4' energy: -67.771 flat angles P-C4'-P energy: -45.824 tors. eta vs tors. theta energy: -77.147 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1172.492695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.492695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.892695 (E_RNA) where: Base-Base interactions energy: -675.230 where: short stacking energy: -271.130 Base-Backbone interact. energy: -2.082 local terms energy: -293.580406 where: bonds (distance) C4'-P energy: -54.619 bonds (distance) P-C4' energy: -63.785 flat angles C4'-P-C4' energy: -58.268 flat angles P-C4'-P energy: -45.423 tors. eta vs tors. theta energy: -71.485 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1116.751865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.751865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.551865 (E_RNA) where: Base-Base interactions energy: -654.426 where: short stacking energy: -282.771 Base-Backbone interact. energy: -1.560 local terms energy: -273.565670 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -65.650 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -69.401 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1118.604463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.604463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.404463 (E_RNA) where: Base-Base interactions energy: -662.980 where: short stacking energy: -267.156 Base-Backbone interact. energy: 4.040 local terms energy: -272.464165 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -58.550 flat angles C4'-P-C4' energy: -50.871 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -76.846 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1083.632782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.632782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.832782 (E_RNA) where: Base-Base interactions energy: -672.346 where: short stacking energy: -269.586 Base-Backbone interact. energy: 4.750 local terms energy: -261.237345 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -56.813 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -74.450 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1048.556936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.556936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.556936 (E_RNA) where: Base-Base interactions energy: -588.341 where: short stacking energy: -239.034 Base-Backbone interact. energy: -3.320 local terms energy: -258.895787 where: bonds (distance) C4'-P energy: -52.014 bonds (distance) P-C4' energy: -60.422 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -63.964 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -943.718414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.718414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.118414 (E_RNA) where: Base-Base interactions energy: -516.115 where: short stacking energy: -207.206 Base-Backbone interact. energy: 6.314 local terms energy: -250.317276 where: bonds (distance) C4'-P energy: -58.512 bonds (distance) P-C4' energy: -66.236 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -714.455713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.455713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.055713 (E_RNA) where: Base-Base interactions energy: -419.684 where: short stacking energy: -168.115 Base-Backbone interact. energy: 3.291 local terms energy: -175.662961 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1334.401381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.401381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.601381 (E_RNA) where: Base-Base interactions energy: -791.703 where: short stacking energy: -339.724 Base-Backbone interact. energy: -4.708 local terms energy: -338.190610 where: bonds (distance) C4'-P energy: -55.731 bonds (distance) P-C4' energy: -66.760 flat angles C4'-P-C4' energy: -69.691 flat angles P-C4'-P energy: -53.322 tors. eta vs tors. theta energy: -92.686 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1273.121303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.121303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.521303 (E_RNA) where: Base-Base interactions energy: -759.340 where: short stacking energy: -312.861 Base-Backbone interact. energy: -1.378 local terms energy: -310.803318 where: bonds (distance) C4'-P energy: -55.802 bonds (distance) P-C4' energy: -56.090 flat angles C4'-P-C4' energy: -67.359 flat angles P-C4'-P energy: -41.726 tors. eta vs tors. theta energy: -89.826 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1247.127035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.127035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.127035 (E_RNA) where: Base-Base interactions energy: -731.776 where: short stacking energy: -302.342 Base-Backbone interact. energy: -1.431 local terms energy: -315.919574 where: bonds (distance) C4'-P energy: -58.206 bonds (distance) P-C4' energy: -59.556 flat angles C4'-P-C4' energy: -66.192 flat angles P-C4'-P energy: -44.310 tors. eta vs tors. theta energy: -87.655 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1191.027066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.027066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.427066 (E_RNA) where: Base-Base interactions energy: -699.427 where: short stacking energy: -283.984 Base-Backbone interact. energy: -0.863 local terms energy: -289.136364 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -58.855 flat angles C4'-P-C4' energy: -57.728 flat angles P-C4'-P energy: -41.922 tors. eta vs tors. theta energy: -78.598 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1139.350465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.350465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.350465 (E_RNA) where: Base-Base interactions energy: -675.833 where: short stacking energy: -281.933 Base-Backbone interact. energy: -1.050 local terms energy: -264.467396 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -62.875 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -72.760 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1091.347763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.347763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.947763 (E_RNA) where: Base-Base interactions energy: -640.801 where: short stacking energy: -257.266 Base-Backbone interact. energy: 2.405 local terms energy: -267.551328 where: bonds (distance) C4'-P energy: -57.511 bonds (distance) P-C4' energy: -61.192 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -70.984 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1067.668989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.668989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.868989 (E_RNA) where: Base-Base interactions energy: -639.102 where: short stacking energy: -263.167 Base-Backbone interact. energy: -1.550 local terms energy: -272.217216 where: bonds (distance) C4'-P energy: -50.747 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -58.824 flat angles P-C4'-P energy: -44.737 tors. eta vs tors. theta energy: -65.520 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1020.404114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.404114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.204115 (E_RNA) where: Base-Base interactions energy: -565.520 where: short stacking energy: -226.046 Base-Backbone interact. energy: -1.573 local terms energy: -257.110538 where: bonds (distance) C4'-P energy: -54.676 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -45.774 tors. eta vs tors. theta energy: -59.727 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -921.657464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.657464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.857464 (E_RNA) where: Base-Base interactions energy: -525.643 where: short stacking energy: -214.509 Base-Backbone interact. energy: 0.634 local terms energy: -223.848800 where: bonds (distance) C4'-P energy: -51.857 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -693.044596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.044596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.644596 (E_RNA) where: Base-Base interactions energy: -375.555 where: short stacking energy: -147.840 Base-Backbone interact. energy: -1.444 local terms energy: -193.645354 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1328.859143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.859143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.059143 (E_RNA) where: Base-Base interactions energy: -800.043 where: short stacking energy: -330.547 Base-Backbone interact. energy: -0.366 local terms energy: -328.650070 where: bonds (distance) C4'-P energy: -64.956 bonds (distance) P-C4' energy: -58.345 flat angles C4'-P-C4' energy: -69.377 flat angles P-C4'-P energy: -44.620 tors. eta vs tors. theta energy: -91.351 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1263.444534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.444534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.844534 (E_RNA) where: Base-Base interactions energy: -734.257 where: short stacking energy: -309.046 Base-Backbone interact. energy: -1.546 local terms energy: -326.041494 where: bonds (distance) C4'-P energy: -68.044 bonds (distance) P-C4' energy: -56.235 flat angles C4'-P-C4' energy: -71.010 flat angles P-C4'-P energy: -42.923 tors. eta vs tors. theta energy: -87.830 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1236.548636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.548636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.748636 (E_RNA) where: Base-Base interactions energy: -732.000 where: short stacking energy: -301.330 Base-Backbone interact. energy: -1.598 local terms energy: -303.150451 where: bonds (distance) C4'-P energy: -58.406 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -64.904 flat angles P-C4'-P energy: -46.067 tors. eta vs tors. theta energy: -79.904 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1186.775131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.775131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.175131 (E_RNA) where: Base-Base interactions energy: -706.875 where: short stacking energy: -289.531 Base-Backbone interact. energy: 1.716 local terms energy: -280.016255 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -60.133 flat angles P-C4'-P energy: -44.055 tors. eta vs tors. theta energy: -82.886 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1131.918484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.918484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.718484 (E_RNA) where: Base-Base interactions energy: -665.401 where: short stacking energy: -281.239 Base-Backbone interact. energy: -1.437 local terms energy: -268.880493 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -55.737 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -77.504 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1079.061342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.061342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.861342 (E_RNA) where: Base-Base interactions energy: -621.557 where: short stacking energy: -252.499 Base-Backbone interact. energy: -0.580 local terms energy: -269.723839 where: bonds (distance) C4'-P energy: -52.292 bonds (distance) P-C4' energy: -55.184 flat angles C4'-P-C4' energy: -57.668 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -72.882 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1054.248618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.248618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.048618 (E_RNA) where: Base-Base interactions energy: -632.183 where: short stacking energy: -261.509 Base-Backbone interact. energy: 0.237 local terms energy: -271.101810 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -55.925 flat angles P-C4'-P energy: -46.055 tors. eta vs tors. theta energy: -76.238 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1025.003860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.003860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.803860 (E_RNA) where: Base-Base interactions energy: -572.840 where: short stacking energy: -218.026 Base-Backbone interact. energy: 0.462 local terms energy: -256.425735 where: bonds (distance) C4'-P energy: -55.481 bonds (distance) P-C4' energy: -53.055 flat angles C4'-P-C4' energy: -62.328 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -961.701185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.701185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.901185 (E_RNA) where: Base-Base interactions energy: -529.080 where: short stacking energy: -211.858 Base-Backbone interact. energy: -0.404 local terms energy: -241.416877 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -703.473381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.473381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.873381 (E_RNA) where: Base-Base interactions energy: -371.979 where: short stacking energy: -162.130 Base-Backbone interact. energy: 0.004 local terms energy: -210.898042 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -27.581 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1331.029176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.029176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.829176 (E_RNA) where: Base-Base interactions energy: -805.108 where: short stacking energy: -321.135 Base-Backbone interact. energy: -2.025 local terms energy: -327.696450 where: bonds (distance) C4'-P energy: -63.781 bonds (distance) P-C4' energy: -55.711 flat angles C4'-P-C4' energy: -68.344 flat angles P-C4'-P energy: -46.549 tors. eta vs tors. theta energy: -93.313 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1286.861114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.861114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.061114 (E_RNA) where: Base-Base interactions energy: -752.550 where: short stacking energy: -316.351 Base-Backbone interact. energy: 0.347 local terms energy: -334.858094 where: bonds (distance) C4'-P energy: -61.354 bonds (distance) P-C4' energy: -62.686 flat angles C4'-P-C4' energy: -69.836 flat angles P-C4'-P energy: -49.727 tors. eta vs tors. theta energy: -91.255 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1218.657396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.657396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.857396 (E_RNA) where: Base-Base interactions energy: -719.762 where: short stacking energy: -283.818 Base-Backbone interact. energy: 0.501 local terms energy: -299.596790 where: bonds (distance) C4'-P energy: -58.401 bonds (distance) P-C4' energy: -61.020 flat angles C4'-P-C4' energy: -61.424 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -77.704 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1236.198709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.198709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.198709 (E_RNA) where: Base-Base interactions energy: -733.636 where: short stacking energy: -279.133 Base-Backbone interact. energy: -1.397 local terms energy: -303.165395 where: bonds (distance) C4'-P energy: -60.327 bonds (distance) P-C4' energy: -55.847 flat angles C4'-P-C4' energy: -60.858 flat angles P-C4'-P energy: -45.927 tors. eta vs tors. theta energy: -80.207 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1119.114161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.114161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.314161 (E_RNA) where: Base-Base interactions energy: -641.998 where: short stacking energy: -262.276 Base-Backbone interact. energy: -0.015 local terms energy: -286.300685 where: bonds (distance) C4'-P energy: -51.973 bonds (distance) P-C4' energy: -53.682 flat angles C4'-P-C4' energy: -63.019 flat angles P-C4'-P energy: -40.809 tors. eta vs tors. theta energy: -76.817 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1091.839437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.839437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.439437 (E_RNA) where: Base-Base interactions energy: -620.258 where: short stacking energy: -250.151 Base-Backbone interact. energy: -0.528 local terms energy: -276.653835 where: bonds (distance) C4'-P energy: -50.054 bonds (distance) P-C4' energy: -58.976 flat angles C4'-P-C4' energy: -58.337 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -69.445 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1067.874196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.874196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.874196 (E_RNA) where: Base-Base interactions energy: -591.719 where: short stacking energy: -232.805 Base-Backbone interact. energy: -1.357 local terms energy: -276.797389 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -65.578 flat angles P-C4'-P energy: -44.776 tors. eta vs tors. theta energy: -68.101 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1028.533487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.533487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.733487 (E_RNA) where: Base-Base interactions energy: -630.782 where: short stacking energy: -247.396 Base-Backbone interact. energy: -1.486 local terms energy: -241.465929 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -60.596 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -68.497 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -980.858669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.858669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.858669 (E_RNA) where: Base-Base interactions energy: -565.054 where: short stacking energy: -213.563 Base-Backbone interact. energy: 1.300 local terms energy: -228.104513 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -53.412 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -711.923514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.923514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.523514 (E_RNA) where: Base-Base interactions energy: -378.128 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.486 local terms energy: -210.909569 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -54.355 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1327.805450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.805450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.205450 (E_RNA) where: Base-Base interactions energy: -781.136 where: short stacking energy: -307.328 Base-Backbone interact. energy: -1.970 local terms energy: -343.098848 where: bonds (distance) C4'-P energy: -63.402 bonds (distance) P-C4' energy: -64.506 flat angles C4'-P-C4' energy: -71.953 flat angles P-C4'-P energy: -56.205 tors. eta vs tors. theta energy: -87.034 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1296.750446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.750446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.750446 (E_RNA) where: Base-Base interactions energy: -770.816 where: short stacking energy: -314.350 Base-Backbone interact. energy: -0.333 local terms energy: -327.601041 where: bonds (distance) C4'-P energy: -52.534 bonds (distance) P-C4' energy: -62.060 flat angles C4'-P-C4' energy: -73.165 flat angles P-C4'-P energy: -52.425 tors. eta vs tors. theta energy: -87.417 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1221.143010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.143010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.943010 (E_RNA) where: Base-Base interactions energy: -730.485 where: short stacking energy: -291.820 Base-Backbone interact. energy: 0.547 local terms energy: -295.005014 where: bonds (distance) C4'-P energy: -55.930 bonds (distance) P-C4' energy: -61.232 flat angles C4'-P-C4' energy: -59.314 flat angles P-C4'-P energy: -41.664 tors. eta vs tors. theta energy: -76.865 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1246.810934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.810934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.410934 (E_RNA) where: Base-Base interactions energy: -736.494 where: short stacking energy: -293.968 Base-Backbone interact. energy: 0.050 local terms energy: -315.967340 where: bonds (distance) C4'-P energy: -53.377 bonds (distance) P-C4' energy: -66.551 flat angles C4'-P-C4' energy: -68.639 flat angles P-C4'-P energy: -43.020 tors. eta vs tors. theta energy: -84.381 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1110.521165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.521165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.721165 (E_RNA) where: Base-Base interactions energy: -633.545 where: short stacking energy: -259.421 Base-Backbone interact. energy: -0.704 local terms energy: -285.471933 where: bonds (distance) C4'-P energy: -57.413 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -55.566 flat angles P-C4'-P energy: -44.030 tors. eta vs tors. theta energy: -76.686 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1071.926723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.926723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.926723 (E_RNA) where: Base-Base interactions energy: -602.315 where: short stacking energy: -254.345 Base-Backbone interact. energy: -1.734 local terms energy: -278.877097 where: bonds (distance) C4'-P energy: -54.122 bonds (distance) P-C4' energy: -58.445 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -70.483 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1046.052804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.052804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.052804 (E_RNA) where: Base-Base interactions energy: -573.912 where: short stacking energy: -233.475 Base-Backbone interact. energy: -0.421 local terms energy: -273.720058 where: bonds (distance) C4'-P energy: -53.389 bonds (distance) P-C4' energy: -58.782 flat angles C4'-P-C4' energy: -67.228 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -60.852 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1012.841374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.841374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.841374 (E_RNA) where: Base-Base interactions energy: -606.253 where: short stacking energy: -239.752 Base-Backbone interact. energy: 0.081 local terms energy: -253.669358 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -60.515 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -68.310 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1028.830926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.830926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.030926 (E_RNA) where: Base-Base interactions energy: -587.460 where: short stacking energy: -226.335 Base-Backbone interact. energy: -1.520 local terms energy: -240.050376 where: bonds (distance) C4'-P energy: -47.907 bonds (distance) P-C4' energy: -55.856 flat angles C4'-P-C4' energy: -53.915 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -55.712 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -731.505998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.505998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.705998 (E_RNA) where: Base-Base interactions energy: -395.152 where: short stacking energy: -169.902 Base-Backbone interact. energy: 0.064 local terms energy: -217.617143 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -57.671 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1332.102914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.102914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.302914 (E_RNA) where: Base-Base interactions energy: -808.198 where: short stacking energy: -313.659 Base-Backbone interact. energy: -0.275 local terms energy: -323.829821 where: bonds (distance) C4'-P energy: -65.004 bonds (distance) P-C4' energy: -62.307 flat angles C4'-P-C4' energy: -63.307 flat angles P-C4'-P energy: -39.515 tors. eta vs tors. theta energy: -93.697 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1288.873249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.873249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.473249 (E_RNA) where: Base-Base interactions energy: -766.909 where: short stacking energy: -301.848 Base-Backbone interact. energy: -1.012 local terms energy: -326.552165 where: bonds (distance) C4'-P energy: -59.557 bonds (distance) P-C4' energy: -60.520 flat angles C4'-P-C4' energy: -71.775 flat angles P-C4'-P energy: -46.212 tors. eta vs tors. theta energy: -88.489 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1229.040082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.040082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.240082 (E_RNA) where: Base-Base interactions energy: -712.620 where: short stacking energy: -282.516 Base-Backbone interact. energy: -1.784 local terms energy: -314.836309 where: bonds (distance) C4'-P energy: -67.270 bonds (distance) P-C4' energy: -54.642 flat angles C4'-P-C4' energy: -63.483 flat angles P-C4'-P energy: -44.412 tors. eta vs tors. theta energy: -85.029 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1209.262240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.262240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.462240 (E_RNA) where: Base-Base interactions energy: -722.736 where: short stacking energy: -291.083 Base-Backbone interact. energy: -1.295 local terms energy: -285.430778 where: bonds (distance) C4'-P energy: -51.676 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -67.551 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -78.592 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1166.604675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.604675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.804675 (E_RNA) where: Base-Base interactions energy: -679.344 where: short stacking energy: -276.563 Base-Backbone interact. energy: -0.296 local terms energy: -296.164644 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -58.663 flat angles C4'-P-C4' energy: -70.134 flat angles P-C4'-P energy: -40.814 tors. eta vs tors. theta energy: -76.111 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1088.931595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.931595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.731595 (E_RNA) where: Base-Base interactions energy: -632.341 where: short stacking energy: -267.035 Base-Backbone interact. energy: -0.415 local terms energy: -268.975896 where: bonds (distance) C4'-P energy: -54.649 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -63.379 flat angles P-C4'-P energy: -40.743 tors. eta vs tors. theta energy: -66.867 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1080.967988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.967988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.967988 (E_RNA) where: Base-Base interactions energy: -647.716 where: short stacking energy: -272.684 Base-Backbone interact. energy: -2.141 local terms energy: -278.111195 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -60.070 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -39.021 tors. eta vs tors. theta energy: -82.764 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1023.535780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.535780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.935780 (E_RNA) where: Base-Base interactions energy: -583.860 where: short stacking energy: -216.423 Base-Backbone interact. energy: -1.769 local terms energy: -236.306802 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -57.340 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -56.779 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1024.001748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.001748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.601748 (E_RNA) where: Base-Base interactions energy: -592.630 where: short stacking energy: -234.067 Base-Backbone interact. energy: -0.345 local terms energy: -236.627353 where: bonds (distance) C4'-P energy: -46.505 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -56.958 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -712.333385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.333385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.133385 (E_RNA) where: Base-Base interactions energy: -390.815 where: short stacking energy: -163.753 Base-Backbone interact. energy: -2.110 local terms energy: -204.208697 where: bonds (distance) C4'-P energy: -49.767 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -30.131 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1313.966985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.966985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.566985 (E_RNA) where: Base-Base interactions energy: -787.508 where: short stacking energy: -310.852 Base-Backbone interact. energy: -0.584 local terms energy: -331.475140 where: bonds (distance) C4'-P energy: -60.073 bonds (distance) P-C4' energy: -59.926 flat angles C4'-P-C4' energy: -69.611 flat angles P-C4'-P energy: -48.525 tors. eta vs tors. theta energy: -93.340 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1283.684771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.684771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.484771 (E_RNA) where: Base-Base interactions energy: -753.504 where: short stacking energy: -295.997 Base-Backbone interact. energy: -1.168 local terms energy: -332.812257 where: bonds (distance) C4'-P energy: -62.650 bonds (distance) P-C4' energy: -56.162 flat angles C4'-P-C4' energy: -67.950 flat angles P-C4'-P energy: -57.247 tors. eta vs tors. theta energy: -88.803 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1223.515188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.515188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.515188 (E_RNA) where: Base-Base interactions energy: -715.243 where: short stacking energy: -301.159 Base-Backbone interact. energy: 0.587 local terms energy: -310.859701 where: bonds (distance) C4'-P energy: -58.564 bonds (distance) P-C4' energy: -59.570 flat angles C4'-P-C4' energy: -68.449 flat angles P-C4'-P energy: -52.125 tors. eta vs tors. theta energy: -72.151 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1228.185749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.185749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.385749 (E_RNA) where: Base-Base interactions energy: -734.033 where: short stacking energy: -294.456 Base-Backbone interact. energy: -1.402 local terms energy: -292.950202 where: bonds (distance) C4'-P energy: -55.540 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -68.556 flat angles P-C4'-P energy: -38.766 tors. eta vs tors. theta energy: -80.539 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1174.447672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.447672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.647672 (E_RNA) where: Base-Base interactions energy: -697.320 where: short stacking energy: -286.982 Base-Backbone interact. energy: -2.291 local terms energy: -275.036628 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -61.247 flat angles C4'-P-C4' energy: -61.967 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -78.129 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1112.904808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.904808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.304808 (E_RNA) where: Base-Base interactions energy: -672.454 where: short stacking energy: -276.067 Base-Backbone interact. energy: 3.137 local terms energy: -286.987319 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -68.262 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -82.147 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1049.034235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.034235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.434235 (E_RNA) where: Base-Base interactions energy: -610.057 where: short stacking energy: -239.128 Base-Backbone interact. energy: 1.533 local terms energy: -247.909563 where: bonds (distance) C4'-P energy: -54.456 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -59.284 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1055.304250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.304250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.304250 (E_RNA) where: Base-Base interactions energy: -615.295 where: short stacking energy: -243.206 Base-Backbone interact. energy: -0.790 local terms energy: -241.219159 where: bonds (distance) C4'-P energy: -57.225 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -54.639 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1000.244162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.244162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.044162 (E_RNA) where: Base-Base interactions energy: -568.981 where: short stacking energy: -230.718 Base-Backbone interact. energy: -0.154 local terms energy: -234.909032 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -55.337 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -59.895 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -696.160484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.160484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.760484 (E_RNA) where: Base-Base interactions energy: -372.546 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.031 local terms energy: -201.183678 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -53.866 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1307.344817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.344817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.544817 (E_RNA) where: Base-Base interactions energy: -768.932 where: short stacking energy: -301.602 Base-Backbone interact. energy: 2.064 local terms energy: -340.676469 where: bonds (distance) C4'-P energy: -69.615 bonds (distance) P-C4' energy: -67.652 flat angles C4'-P-C4' energy: -68.213 flat angles P-C4'-P energy: -42.930 tors. eta vs tors. theta energy: -92.266 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1283.166560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.166560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.566560 (E_RNA) where: Base-Base interactions energy: -746.498 where: short stacking energy: -299.789 Base-Backbone interact. energy: -0.955 local terms energy: -334.113311 where: bonds (distance) C4'-P energy: -65.113 bonds (distance) P-C4' energy: -65.538 flat angles C4'-P-C4' energy: -71.170 flat angles P-C4'-P energy: -42.857 tors. eta vs tors. theta energy: -89.435 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1226.562358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.562358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.762358 (E_RNA) where: Base-Base interactions energy: -716.567 where: short stacking energy: -281.182 Base-Backbone interact. energy: -1.277 local terms energy: -308.918735 where: bonds (distance) C4'-P energy: -58.394 bonds (distance) P-C4' energy: -66.590 flat angles C4'-P-C4' energy: -62.820 flat angles P-C4'-P energy: -46.414 tors. eta vs tors. theta energy: -74.700 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1229.630343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.630343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.830343 (E_RNA) where: Base-Base interactions energy: -712.511 where: short stacking energy: -284.462 Base-Backbone interact. energy: 3.271 local terms energy: -320.590276 where: bonds (distance) C4'-P energy: -59.263 bonds (distance) P-C4' energy: -60.342 flat angles C4'-P-C4' energy: -64.555 flat angles P-C4'-P energy: -52.039 tors. eta vs tors. theta energy: -84.392 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1145.979632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.979632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.379632 (E_RNA) where: Base-Base interactions energy: -671.220 where: short stacking energy: -271.714 Base-Backbone interact. energy: 1.207 local terms energy: -283.366573 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -58.355 flat angles C4'-P-C4' energy: -66.281 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -71.375 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1108.587752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.587752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.787752 (E_RNA) where: Base-Base interactions energy: -658.078 where: short stacking energy: -268.916 Base-Backbone interact. energy: -0.501 local terms energy: -295.208954 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -63.078 flat angles C4'-P-C4' energy: -63.006 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -79.216 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1030.475863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.475863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.475863 (E_RNA) where: Base-Base interactions energy: -576.339 where: short stacking energy: -234.379 Base-Backbone interact. energy: 2.371 local terms energy: -258.507490 where: bonds (distance) C4'-P energy: -56.349 bonds (distance) P-C4' energy: -56.793 flat angles C4'-P-C4' energy: -60.162 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1048.971936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.971936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.771936 (E_RNA) where: Base-Base interactions energy: -592.940 where: short stacking energy: -239.630 Base-Backbone interact. energy: -1.487 local terms energy: -258.345562 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -55.710 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -59.194 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1007.049282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.049282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.849282 (E_RNA) where: Base-Base interactions energy: -569.860 where: short stacking energy: -243.957 Base-Backbone interact. energy: -0.389 local terms energy: -240.600012 where: bonds (distance) C4'-P energy: -55.038 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -61.942 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -693.318605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.318605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.518605 (E_RNA) where: Base-Base interactions energy: -380.186 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.032 local terms energy: -194.300440 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1307.576493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.576493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.376493 (E_RNA) where: Base-Base interactions energy: -786.634 where: short stacking energy: -303.492 Base-Backbone interact. energy: 0.491 local terms energy: -325.234343 where: bonds (distance) C4'-P energy: -65.322 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -66.692 flat angles P-C4'-P energy: -50.194 tors. eta vs tors. theta energy: -89.346 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1264.866255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.866255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.666255 (E_RNA) where: Base-Base interactions energy: -751.432 where: short stacking energy: -302.726 Base-Backbone interact. energy: 0.182 local terms energy: -317.416201 where: bonds (distance) C4'-P energy: -58.500 bonds (distance) P-C4' energy: -66.775 flat angles C4'-P-C4' energy: -62.247 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -91.235 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1228.652487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.652487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.652487 (E_RNA) where: Base-Base interactions energy: -750.659 where: short stacking energy: -289.553 Base-Backbone interact. energy: -0.553 local terms energy: -279.439695 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -65.886 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -73.706 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1233.114965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.114965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.514965 (E_RNA) where: Base-Base interactions energy: -737.232 where: short stacking energy: -298.702 Base-Backbone interact. energy: -2.184 local terms energy: -292.098276 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -60.829 flat angles C4'-P-C4' energy: -62.256 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -86.159 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1151.941773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.941773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.341773 (E_RNA) where: Base-Base interactions energy: -683.608 where: short stacking energy: -262.108 Base-Backbone interact. energy: 0.123 local terms energy: -275.855935 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -58.752 flat angles C4'-P-C4' energy: -64.538 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -65.561 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1133.930992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.930992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.330992 (E_RNA) where: Base-Base interactions energy: -678.906 where: short stacking energy: -284.650 Base-Backbone interact. energy: -0.529 local terms energy: -297.896418 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -63.003 flat angles C4'-P-C4' energy: -63.949 flat angles P-C4'-P energy: -44.435 tors. eta vs tors. theta energy: -83.406 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1015.935464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.935464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.935464 (E_RNA) where: Base-Base interactions energy: -558.878 where: short stacking energy: -230.096 Base-Backbone interact. energy: 0.248 local terms energy: -259.305903 where: bonds (distance) C4'-P energy: -49.066 bonds (distance) P-C4' energy: -59.905 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -42.688 tors. eta vs tors. theta energy: -56.437 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1016.165799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.165799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.165799 (E_RNA) where: Base-Base interactions energy: -565.307 where: short stacking energy: -229.506 Base-Backbone interact. energy: -4.025 local terms energy: -248.833820 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -58.076 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -43.107 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1042.233788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.233788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.833788 (E_RNA) where: Base-Base interactions energy: -611.918 where: short stacking energy: -238.687 Base-Backbone interact. energy: -0.867 local terms energy: -244.049650 where: bonds (distance) C4'-P energy: -53.680 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -59.513 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -60.556 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -714.132080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.132080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.332080 (E_RNA) where: Base-Base interactions energy: -381.607 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.935 local terms energy: -212.790649 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -55.354 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1320.650470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.650470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.850470 (E_RNA) where: Base-Base interactions energy: -788.120 where: short stacking energy: -310.501 Base-Backbone interact. energy: 0.083 local terms energy: -332.813565 where: bonds (distance) C4'-P energy: -54.969 bonds (distance) P-C4' energy: -68.157 flat angles C4'-P-C4' energy: -63.897 flat angles P-C4'-P energy: -52.357 tors. eta vs tors. theta energy: -93.434 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1277.010442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.010442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.410442 (E_RNA) where: Base-Base interactions energy: -750.869 where: short stacking energy: -293.955 Base-Backbone interact. energy: -1.559 local terms energy: -322.981715 where: bonds (distance) C4'-P energy: -59.325 bonds (distance) P-C4' energy: -63.717 flat angles C4'-P-C4' energy: -69.391 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -88.196 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1251.939296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.939296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.139296 (E_RNA) where: Base-Base interactions energy: -736.744 where: short stacking energy: -296.466 Base-Backbone interact. energy: -2.421 local terms energy: -312.974474 where: bonds (distance) C4'-P energy: -56.609 bonds (distance) P-C4' energy: -63.794 flat angles C4'-P-C4' energy: -70.170 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -80.490 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1222.355678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.355678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.355678 (E_RNA) where: Base-Base interactions energy: -711.390 where: short stacking energy: -295.237 Base-Backbone interact. energy: -1.474 local terms energy: -311.492069 where: bonds (distance) C4'-P energy: -55.425 bonds (distance) P-C4' energy: -72.678 flat angles C4'-P-C4' energy: -65.137 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -86.687 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1189.788005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.788005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.188005 (E_RNA) where: Base-Base interactions energy: -702.423 where: short stacking energy: -271.891 Base-Backbone interact. energy: 0.879 local terms energy: -286.644721 where: bonds (distance) C4'-P energy: -55.643 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -64.228 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -73.818 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1122.471723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.471723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.671723 (E_RNA) where: Base-Base interactions energy: -683.347 where: short stacking energy: -280.943 Base-Backbone interact. energy: -0.122 local terms energy: -284.202806 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -65.791 flat angles C4'-P-C4' energy: -56.872 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -77.761 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1065.189646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.189646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.989646 (E_RNA) where: Base-Base interactions energy: -608.715 where: short stacking energy: -246.815 Base-Backbone interact. energy: 0.030 local terms energy: -260.304464 where: bonds (distance) C4'-P energy: -53.064 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -63.677 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -63.149 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1007.238325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.238325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.438325 (E_RNA) where: Base-Base interactions energy: -554.794 where: short stacking energy: -226.517 Base-Backbone interact. energy: -1.766 local terms energy: -250.877860 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -54.779 flat angles C4'-P-C4' energy: -60.274 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1023.740401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.740401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.940401 (E_RNA) where: Base-Base interactions energy: -601.033 where: short stacking energy: -233.020 Base-Backbone interact. energy: 3.516 local terms energy: -226.423438 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -52.094 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -701.942118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.942118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.942118 (E_RNA) where: Base-Base interactions energy: -379.824 where: short stacking energy: -179.547 Base-Backbone interact. energy: -0.285 local terms energy: -204.833809 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1326.442868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.442868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.042868 (E_RNA) where: Base-Base interactions energy: -810.867 where: short stacking energy: -324.350 Base-Backbone interact. energy: -0.746 local terms energy: -320.429844 where: bonds (distance) C4'-P energy: -64.593 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -67.006 flat angles P-C4'-P energy: -42.998 tors. eta vs tors. theta energy: -89.805 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1268.658118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.658118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.858118 (E_RNA) where: Base-Base interactions energy: -736.319 where: short stacking energy: -315.692 Base-Backbone interact. energy: -0.919 local terms energy: -331.620147 where: bonds (distance) C4'-P energy: -63.710 bonds (distance) P-C4' energy: -58.990 flat angles C4'-P-C4' energy: -76.671 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -92.279 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1219.159658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.159658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.359658 (E_RNA) where: Base-Base interactions energy: -728.576 where: short stacking energy: -291.392 Base-Backbone interact. energy: 0.066 local terms energy: -290.848823 where: bonds (distance) C4'-P energy: -54.297 bonds (distance) P-C4' energy: -56.521 flat angles C4'-P-C4' energy: -63.817 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -78.359 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1224.282021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.282021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.482021 (E_RNA) where: Base-Base interactions energy: -714.314 where: short stacking energy: -288.482 Base-Backbone interact. energy: -3.251 local terms energy: -315.916794 where: bonds (distance) C4'-P energy: -60.769 bonds (distance) P-C4' energy: -59.170 flat angles C4'-P-C4' energy: -66.854 flat angles P-C4'-P energy: -45.493 tors. eta vs tors. theta energy: -83.631 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1156.368931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.368931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.168931 (E_RNA) where: Base-Base interactions energy: -698.883 where: short stacking energy: -279.921 Base-Backbone interact. energy: -0.938 local terms energy: -260.348126 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -57.420 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -77.539 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1126.919156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.919156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.919156 (E_RNA) where: Base-Base interactions energy: -695.348 where: short stacking energy: -295.552 Base-Backbone interact. energy: -2.182 local terms energy: -276.389194 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -52.604 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -84.933 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1044.647603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.647603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.247603 (E_RNA) where: Base-Base interactions energy: -602.235 where: short stacking energy: -255.481 Base-Backbone interact. energy: 0.714 local terms energy: -248.726680 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -63.753 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -61.479 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1050.538332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.538332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.938332 (E_RNA) where: Base-Base interactions energy: -595.716 where: short stacking energy: -250.527 Base-Backbone interact. energy: 0.569 local terms energy: -262.791229 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -53.281 flat angles C4'-P-C4' energy: -63.376 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -55.762 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -966.382752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.382752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.982752 (E_RNA) where: Base-Base interactions energy: -546.096 where: short stacking energy: -224.027 Base-Backbone interact. energy: 0.981 local terms energy: -235.868022 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -697.261000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.261000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.661000 (E_RNA) where: Base-Base interactions energy: -384.904 where: short stacking energy: -159.099 Base-Backbone interact. energy: 2.224 local terms energy: -193.980261 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -57.437 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1330.907884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.907884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.307884 (E_RNA) where: Base-Base interactions energy: -807.881 where: short stacking energy: -334.165 Base-Backbone interact. energy: -0.344 local terms energy: -330.083281 where: bonds (distance) C4'-P energy: -60.374 bonds (distance) P-C4' energy: -59.974 flat angles C4'-P-C4' energy: -70.724 flat angles P-C4'-P energy: -49.684 tors. eta vs tors. theta energy: -89.328 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1290.331871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.331871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.331871 (E_RNA) where: Base-Base interactions energy: -773.207 where: short stacking energy: -313.705 Base-Backbone interact. energy: -2.747 local terms energy: -316.377543 where: bonds (distance) C4'-P energy: -54.183 bonds (distance) P-C4' energy: -59.766 flat angles C4'-P-C4' energy: -67.068 flat angles P-C4'-P energy: -45.778 tors. eta vs tors. theta energy: -89.583 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1232.255273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.255273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.455273 (E_RNA) where: Base-Base interactions energy: -722.895 where: short stacking energy: -288.269 Base-Backbone interact. energy: -1.374 local terms energy: -308.185846 where: bonds (distance) C4'-P energy: -58.582 bonds (distance) P-C4' energy: -56.781 flat angles C4'-P-C4' energy: -67.910 flat angles P-C4'-P energy: -48.226 tors. eta vs tors. theta energy: -76.687 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1218.045064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.045064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.045064 (E_RNA) where: Base-Base interactions energy: -733.917 where: short stacking energy: -295.082 Base-Backbone interact. energy: -0.168 local terms energy: -285.960019 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -64.934 flat angles P-C4'-P energy: -43.994 tors. eta vs tors. theta energy: -76.789 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1096.433167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.433167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.433167 (E_RNA) where: Base-Base interactions energy: -643.617 where: short stacking energy: -256.251 Base-Backbone interact. energy: -0.403 local terms energy: -254.412356 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -57.286 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -65.002 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1146.478908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.478908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.678908 (E_RNA) where: Base-Base interactions energy: -705.861 where: short stacking energy: -279.666 Base-Backbone interact. energy: -0.623 local terms energy: -285.194597 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -54.976 flat angles C4'-P-C4' energy: -61.680 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -88.355 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1056.148713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.148713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.348713 (E_RNA) where: Base-Base interactions energy: -596.503 where: short stacking energy: -236.876 Base-Backbone interact. energy: -3.375 local terms energy: -256.470620 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -60.921 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -71.588 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1081.549083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.549083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.549083 (E_RNA) where: Base-Base interactions energy: -618.479 where: short stacking energy: -246.738 Base-Backbone interact. energy: -0.624 local terms energy: -264.446857 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -54.562 flat angles P-C4'-P energy: -41.935 tors. eta vs tors. theta energy: -74.684 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -977.836895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.836895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.436895 (E_RNA) where: Base-Base interactions energy: -538.615 where: short stacking energy: -220.483 Base-Backbone interact. energy: 1.718 local terms energy: -246.540394 where: bonds (distance) C4'-P energy: -55.107 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -58.320 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -706.244118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.244118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.044118 (E_RNA) where: Base-Base interactions energy: -385.739 where: short stacking energy: -171.170 Base-Backbone interact. energy: -1.992 local terms energy: -203.313886 where: bonds (distance) C4'-P energy: -51.817 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1329.640846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.640846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.040846 (E_RNA) where: Base-Base interactions energy: -795.664 where: short stacking energy: -310.863 Base-Backbone interact. energy: -2.825 local terms energy: -329.552207 where: bonds (distance) C4'-P energy: -56.338 bonds (distance) P-C4' energy: -59.417 flat angles C4'-P-C4' energy: -72.820 flat angles P-C4'-P energy: -48.243 tors. eta vs tors. theta energy: -92.733 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1257.965027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.965027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.565027 (E_RNA) where: Base-Base interactions energy: -743.875 where: short stacking energy: -304.668 Base-Backbone interact. energy: -0.469 local terms energy: -319.220415 where: bonds (distance) C4'-P energy: -49.385 bonds (distance) P-C4' energy: -63.358 flat angles C4'-P-C4' energy: -70.891 flat angles P-C4'-P energy: -50.902 tors. eta vs tors. theta energy: -84.684 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1233.308078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.308078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.708078 (E_RNA) where: Base-Base interactions energy: -737.573 where: short stacking energy: -284.935 Base-Backbone interact. energy: -1.348 local terms energy: -292.787607 where: bonds (distance) C4'-P energy: -52.786 bonds (distance) P-C4' energy: -59.145 flat angles C4'-P-C4' energy: -65.821 flat angles P-C4'-P energy: -42.471 tors. eta vs tors. theta energy: -72.565 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1203.149548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.149548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.749548 (E_RNA) where: Base-Base interactions energy: -716.401 where: short stacking energy: -297.716 Base-Backbone interact. energy: -1.712 local terms energy: -290.636798 where: bonds (distance) C4'-P energy: -63.838 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -62.444 flat angles P-C4'-P energy: -46.113 tors. eta vs tors. theta energy: -75.119 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1116.498561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.498561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.098561 (E_RNA) where: Base-Base interactions energy: -644.556 where: short stacking energy: -274.607 Base-Backbone interact. energy: 1.008 local terms energy: -278.550144 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -60.951 flat angles P-C4'-P energy: -43.672 tors. eta vs tors. theta energy: -70.228 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1154.345296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.345296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.345296 (E_RNA) where: Base-Base interactions energy: -705.919 where: short stacking energy: -282.950 Base-Backbone interact. energy: -0.521 local terms energy: -294.906019 where: bonds (distance) C4'-P energy: -59.542 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -55.095 flat angles P-C4'-P energy: -46.940 tors. eta vs tors. theta energy: -80.229 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1096.370735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.370735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.570735 (E_RNA) where: Base-Base interactions energy: -645.444 where: short stacking energy: -262.080 Base-Backbone interact. energy: 0.247 local terms energy: -251.373825 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -68.077 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -62.895 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -996.678214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.678214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.878214 (E_RNA) where: Base-Base interactions energy: -550.960 where: short stacking energy: -217.076 Base-Backbone interact. energy: -0.670 local terms energy: -254.248080 where: bonds (distance) C4'-P energy: -57.089 bonds (distance) P-C4' energy: -55.270 flat angles C4'-P-C4' energy: -54.639 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1071.153560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.153560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.353560 (E_RNA) where: Base-Base interactions energy: -609.977 where: short stacking energy: -254.315 Base-Backbone interact. energy: 0.718 local terms energy: -262.094282 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -72.089 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -727.429915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.429915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.829915 (E_RNA) where: Base-Base interactions energy: -410.426 where: short stacking energy: -165.215 Base-Backbone interact. energy: 0.926 local terms energy: -197.330304 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -37.925 tors. eta vs tors. theta energy: -23.448 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1322.810903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.810903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.010903 (E_RNA) where: Base-Base interactions energy: -804.557 where: short stacking energy: -299.978 Base-Backbone interact. energy: -2.317 local terms energy: -316.137341 where: bonds (distance) C4'-P energy: -60.270 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -70.786 flat angles P-C4'-P energy: -47.118 tors. eta vs tors. theta energy: -86.030 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1289.428773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.428773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.428773 (E_RNA) where: Base-Base interactions energy: -753.261 where: short stacking energy: -307.257 Base-Backbone interact. energy: -1.898 local terms energy: -336.269901 where: bonds (distance) C4'-P energy: -66.024 bonds (distance) P-C4' energy: -66.882 flat angles C4'-P-C4' energy: -68.628 flat angles P-C4'-P energy: -49.502 tors. eta vs tors. theta energy: -85.234 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1222.576344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.576344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.576344 (E_RNA) where: Base-Base interactions energy: -730.188 where: short stacking energy: -307.078 Base-Backbone interact. energy: -1.985 local terms energy: -292.403907 where: bonds (distance) C4'-P energy: -53.664 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -67.211 flat angles P-C4'-P energy: -44.978 tors. eta vs tors. theta energy: -82.397 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1226.909040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.909040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.509040 (E_RNA) where: Base-Base interactions energy: -726.580 where: short stacking energy: -268.572 Base-Backbone interact. energy: -1.411 local terms energy: -304.518673 where: bonds (distance) C4'-P energy: -53.079 bonds (distance) P-C4' energy: -61.620 flat angles C4'-P-C4' energy: -71.807 flat angles P-C4'-P energy: -45.836 tors. eta vs tors. theta energy: -72.177 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1155.365474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.365474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.765474 (E_RNA) where: Base-Base interactions energy: -707.888 where: short stacking energy: -295.508 Base-Backbone interact. energy: 2.239 local terms energy: -302.116021 where: bonds (distance) C4'-P energy: -58.056 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -67.931 flat angles P-C4'-P energy: -41.705 tors. eta vs tors. theta energy: -90.559 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1103.143885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.143885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.943885 (E_RNA) where: Base-Base interactions energy: -630.171 where: short stacking energy: -262.856 Base-Backbone interact. energy: 3.467 local terms energy: -280.240172 where: bonds (distance) C4'-P energy: -64.688 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -58.590 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -72.422 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1063.383514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.383514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.783514 (E_RNA) where: Base-Base interactions energy: -606.537 where: short stacking energy: -234.310 Base-Backbone interact. energy: 1.388 local terms energy: -265.634835 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -54.653 flat angles C4'-P-C4' energy: -61.888 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -62.774 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1011.813978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.813978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.413978 (E_RNA) where: Base-Base interactions energy: -564.001 where: short stacking energy: -230.125 Base-Backbone interact. energy: -0.307 local terms energy: -253.106594 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -54.050 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -44.877 tors. eta vs tors. theta energy: -56.287 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1007.874304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.874304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.474304 (E_RNA) where: Base-Base interactions energy: -577.879 where: short stacking energy: -239.442 Base-Backbone interact. energy: 3.115 local terms energy: -238.710089 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -50.124 flat angles C4'-P-C4' energy: -56.131 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -61.733 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -723.800633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.800633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.200633 (E_RNA) where: Base-Base interactions energy: -400.213 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.260 local terms energy: -202.727851 where: bonds (distance) C4'-P energy: -48.859 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -30.435 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1346.734099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.734099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.734099 (E_RNA) where: Base-Base interactions energy: -808.466 where: short stacking energy: -331.623 Base-Backbone interact. energy: -1.891 local terms energy: -338.376464 where: bonds (distance) C4'-P energy: -68.486 bonds (distance) P-C4' energy: -63.293 flat angles C4'-P-C4' energy: -68.925 flat angles P-C4'-P energy: -44.979 tors. eta vs tors. theta energy: -92.693 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1289.536215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.536215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.736215 (E_RNA) where: Base-Base interactions energy: -779.256 where: short stacking energy: -300.253 Base-Backbone interact. energy: -0.043 local terms energy: -310.437151 where: bonds (distance) C4'-P energy: -60.157 bonds (distance) P-C4' energy: -61.721 flat angles C4'-P-C4' energy: -61.228 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -86.735 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1245.774252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.774252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.174252 (E_RNA) where: Base-Base interactions energy: -742.153 where: short stacking energy: -292.807 Base-Backbone interact. energy: -3.255 local terms energy: -298.765659 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -59.952 flat angles C4'-P-C4' energy: -71.511 flat angles P-C4'-P energy: -38.776 tors. eta vs tors. theta energy: -77.962 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1219.835017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.835017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.235017 (E_RNA) where: Base-Base interactions energy: -721.644 where: short stacking energy: -292.659 Base-Backbone interact. energy: -1.094 local terms energy: -295.497843 where: bonds (distance) C4'-P energy: -57.219 bonds (distance) P-C4' energy: -54.528 flat angles C4'-P-C4' energy: -66.976 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -76.541 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1166.300688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.300688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.100688 (E_RNA) where: Base-Base interactions energy: -697.982 where: short stacking energy: -275.795 Base-Backbone interact. energy: 1.455 local terms energy: -318.572848 where: bonds (distance) C4'-P energy: -64.496 bonds (distance) P-C4' energy: -59.770 flat angles C4'-P-C4' energy: -62.291 flat angles P-C4'-P energy: -47.582 tors. eta vs tors. theta energy: -84.434 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1105.675128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.675128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.275128 (E_RNA) where: Base-Base interactions energy: -651.418 where: short stacking energy: -274.140 Base-Backbone interact. energy: 0.740 local terms energy: -260.597771 where: bonds (distance) C4'-P energy: -44.112 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -63.342 flat angles P-C4'-P energy: -40.426 tors. eta vs tors. theta energy: -69.017 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1098.163162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.163162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.563162 (E_RNA) where: Base-Base interactions energy: -639.722 where: short stacking energy: -258.407 Base-Backbone interact. energy: -1.408 local terms energy: -255.432935 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -57.293 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -76.516 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1053.471996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.471996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.671996 (E_RNA) where: Base-Base interactions energy: -612.965 where: short stacking energy: -252.212 Base-Backbone interact. energy: 0.218 local terms energy: -240.925356 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -52.117 flat angles C4'-P-C4' energy: -49.834 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -56.465 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -971.702794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.702794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.902794 (E_RNA) where: Base-Base interactions energy: -578.405 where: short stacking energy: -239.726 Base-Backbone interact. energy: 0.328 local terms energy: -202.826074 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -57.345 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -727.744232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.744232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.944232 (E_RNA) where: Base-Base interactions energy: -391.348 where: short stacking energy: -172.640 Base-Backbone interact. energy: -0.062 local terms energy: -217.533533 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -64.718 flat angles C4'-P-C4' energy: -59.429 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1321.696626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.696626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.696626 (E_RNA) where: Base-Base interactions energy: -786.659 where: short stacking energy: -321.491 Base-Backbone interact. energy: -0.811 local terms energy: -336.226546 where: bonds (distance) C4'-P energy: -58.442 bonds (distance) P-C4' energy: -64.174 flat angles C4'-P-C4' energy: -69.412 flat angles P-C4'-P energy: -53.016 tors. eta vs tors. theta energy: -91.182 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1279.936549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.936549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.136549 (E_RNA) where: Base-Base interactions energy: -760.484 where: short stacking energy: -295.598 Base-Backbone interact. energy: 1.473 local terms energy: -321.125542 where: bonds (distance) C4'-P energy: -62.688 bonds (distance) P-C4' energy: -63.255 flat angles C4'-P-C4' energy: -63.623 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -86.571 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1237.563674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.563674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.363674 (E_RNA) where: Base-Base interactions energy: -733.331 where: short stacking energy: -278.627 Base-Backbone interact. energy: -1.727 local terms energy: -306.305910 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -60.997 flat angles C4'-P-C4' energy: -60.681 flat angles P-C4'-P energy: -52.045 tors. eta vs tors. theta energy: -75.405 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1217.603709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.603709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.403709 (E_RNA) where: Base-Base interactions energy: -727.134 where: short stacking energy: -299.752 Base-Backbone interact. energy: -1.563 local terms energy: -292.706274 where: bonds (distance) C4'-P energy: -58.541 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -64.292 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -81.362 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1200.746243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.746243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.146243 (E_RNA) where: Base-Base interactions energy: -744.540 where: short stacking energy: -299.684 Base-Backbone interact. energy: -1.199 local terms energy: -298.407450 where: bonds (distance) C4'-P energy: -54.884 bonds (distance) P-C4' energy: -58.938 flat angles C4'-P-C4' energy: -65.397 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -84.972 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1114.847033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.847033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.647033 (E_RNA) where: Base-Base interactions energy: -652.306 where: short stacking energy: -262.800 Base-Backbone interact. energy: 1.221 local terms energy: -267.562476 where: bonds (distance) C4'-P energy: -51.552 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -54.806 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -72.519 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1086.789293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.789293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.189293 (E_RNA) where: Base-Base interactions energy: -633.537 where: short stacking energy: -265.721 Base-Backbone interact. energy: 0.207 local terms energy: -251.859534 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -61.150 flat angles P-C4'-P energy: -43.598 tors. eta vs tors. theta energy: -62.227 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1055.066416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.066416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.866416 (E_RNA) where: Base-Base interactions energy: -621.715 where: short stacking energy: -249.227 Base-Backbone interact. energy: 1.735 local terms energy: -247.886740 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -59.214 flat angles C4'-P-C4' energy: -51.091 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -61.483 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -955.950125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.950125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.950125 (E_RNA) where: Base-Base interactions energy: -529.202 where: short stacking energy: -213.513 Base-Backbone interact. energy: -1.059 local terms energy: -236.689761 where: bonds (distance) C4'-P energy: -49.889 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -734.375350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.375350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.775350 (E_RNA) where: Base-Base interactions energy: -402.517 where: short stacking energy: -180.871 Base-Backbone interact. energy: 0.718 local terms energy: -211.976143 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -58.561 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1327.880455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.880455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.680455 (E_RNA) where: Base-Base interactions energy: -788.123 where: short stacking energy: -325.396 Base-Backbone interact. energy: -1.539 local terms energy: -342.019062 where: bonds (distance) C4'-P energy: -59.300 bonds (distance) P-C4' energy: -64.729 flat angles C4'-P-C4' energy: -74.315 flat angles P-C4'-P energy: -48.358 tors. eta vs tors. theta energy: -95.317 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1263.281938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.281938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.481938 (E_RNA) where: Base-Base interactions energy: -758.564 where: short stacking energy: -303.042 Base-Backbone interact. energy: -0.509 local terms energy: -304.408730 where: bonds (distance) C4'-P energy: -62.505 bonds (distance) P-C4' energy: -53.025 flat angles C4'-P-C4' energy: -67.473 flat angles P-C4'-P energy: -41.957 tors. eta vs tors. theta energy: -79.449 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1238.595221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.595221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.395221 (E_RNA) where: Base-Base interactions energy: -733.439 where: short stacking energy: -289.818 Base-Backbone interact. energy: -1.455 local terms energy: -307.501137 where: bonds (distance) C4'-P energy: -61.397 bonds (distance) P-C4' energy: -56.523 flat angles C4'-P-C4' energy: -68.179 flat angles P-C4'-P energy: -44.294 tors. eta vs tors. theta energy: -77.107 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1227.566673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.566673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.566673 (E_RNA) where: Base-Base interactions energy: -756.962 where: short stacking energy: -313.106 Base-Backbone interact. energy: -1.234 local terms energy: -316.371149 where: bonds (distance) C4'-P energy: -54.909 bonds (distance) P-C4' energy: -66.311 flat angles C4'-P-C4' energy: -62.411 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -94.431 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1182.367831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.367831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.567831 (E_RNA) where: Base-Base interactions energy: -692.940 where: short stacking energy: -295.932 Base-Backbone interact. energy: -2.627 local terms energy: -287.000347 where: bonds (distance) C4'-P energy: -50.820 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -60.818 flat angles P-C4'-P energy: -47.856 tors. eta vs tors. theta energy: -74.013 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1104.438237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.438237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.838237 (E_RNA) where: Base-Base interactions energy: -632.671 where: short stacking energy: -244.136 Base-Backbone interact. energy: 1.673 local terms energy: -271.839878 where: bonds (distance) C4'-P energy: -56.025 bonds (distance) P-C4' energy: -53.698 flat angles C4'-P-C4' energy: -59.996 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -63.257 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1072.993475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.993475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.793475 (E_RNA) where: Base-Base interactions energy: -608.891 where: short stacking energy: -231.411 Base-Backbone interact. energy: 8.631 local terms energy: -276.532797 where: bonds (distance) C4'-P energy: -56.320 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -62.661 flat angles P-C4'-P energy: -42.248 tors. eta vs tors. theta energy: -69.416 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1062.625419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.625419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.625419 (E_RNA) where: Base-Base interactions energy: -616.610 where: short stacking energy: -239.510 Base-Backbone interact. energy: 0.258 local terms energy: -248.273588 where: bonds (distance) C4'-P energy: -56.019 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -77.018 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -977.842345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.842345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.442345 (E_RNA) where: Base-Base interactions energy: -555.791 where: short stacking energy: -233.233 Base-Backbone interact. energy: -1.433 local terms energy: -235.218221 where: bonds (distance) C4'-P energy: -54.298 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -44.813 tors. eta vs tors. theta energy: -53.502 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -713.019918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.019918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.619918 (E_RNA) where: Base-Base interactions energy: -407.080 where: short stacking energy: -163.837 Base-Backbone interact. energy: 0.034 local terms energy: -183.574042 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1325.167519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.167519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.367519 (E_RNA) where: Base-Base interactions energy: -788.160 where: short stacking energy: -328.678 Base-Backbone interact. energy: -1.716 local terms energy: -335.491077 where: bonds (distance) C4'-P energy: -63.672 bonds (distance) P-C4' energy: -62.217 flat angles C4'-P-C4' energy: -67.171 flat angles P-C4'-P energy: -47.999 tors. eta vs tors. theta energy: -94.431 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1270.722268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.722268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.722268 (E_RNA) where: Base-Base interactions energy: -756.378 where: short stacking energy: -302.088 Base-Backbone interact. energy: -1.066 local terms energy: -315.277557 where: bonds (distance) C4'-P energy: -62.591 bonds (distance) P-C4' energy: -57.898 flat angles C4'-P-C4' energy: -67.036 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -85.782 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1233.647542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.647542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.047542 (E_RNA) where: Base-Base interactions energy: -760.043 where: short stacking energy: -312.278 Base-Backbone interact. energy: -2.400 local terms energy: -314.604472 where: bonds (distance) C4'-P energy: -57.504 bonds (distance) P-C4' energy: -56.175 flat angles C4'-P-C4' energy: -64.516 flat angles P-C4'-P energy: -42.130 tors. eta vs tors. theta energy: -94.280 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1224.991723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.991723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.191723 (E_RNA) where: Base-Base interactions energy: -730.459 where: short stacking energy: -305.499 Base-Backbone interact. energy: -0.427 local terms energy: -294.305249 where: bonds (distance) C4'-P energy: -55.254 bonds (distance) P-C4' energy: -55.746 flat angles C4'-P-C4' energy: -59.478 flat angles P-C4'-P energy: -41.181 tors. eta vs tors. theta energy: -82.646 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1175.173385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.173385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.173385 (E_RNA) where: Base-Base interactions energy: -683.020 where: short stacking energy: -282.721 Base-Backbone interact. energy: -1.397 local terms energy: -292.756519 where: bonds (distance) C4'-P energy: -55.269 bonds (distance) P-C4' energy: -59.443 flat angles C4'-P-C4' energy: -60.714 flat angles P-C4'-P energy: -41.951 tors. eta vs tors. theta energy: -75.380 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1140.015929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.015929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.015929 (E_RNA) where: Base-Base interactions energy: -682.723 where: short stacking energy: -270.333 Base-Backbone interact. energy: -0.235 local terms energy: -259.057949 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -61.673 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -70.887 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1095.116254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.116254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.916254 (E_RNA) where: Base-Base interactions energy: -647.341 where: short stacking energy: -254.991 Base-Backbone interact. energy: 0.979 local terms energy: -252.554255 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -57.804 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -67.127 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1055.528461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.528461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.128461 (E_RNA) where: Base-Base interactions energy: -608.098 where: short stacking energy: -253.132 Base-Backbone interact. energy: 2.557 local terms energy: -255.587144 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -70.036 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1007.205406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.205406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.005406 (E_RNA) where: Base-Base interactions energy: -567.732 where: short stacking energy: -218.755 Base-Backbone interact. energy: -1.124 local terms energy: -242.149134 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -56.464 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -64.314 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -733.656932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.656932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.856932 (E_RNA) where: Base-Base interactions energy: -396.595 where: short stacking energy: -163.289 Base-Backbone interact. energy: -0.874 local terms energy: -217.388248 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1320.498331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.498331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.098331 (E_RNA) where: Base-Base interactions energy: -796.912 where: short stacking energy: -302.593 Base-Backbone interact. energy: -1.383 local terms energy: -327.803347 where: bonds (distance) C4'-P energy: -63.520 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -69.846 flat angles P-C4'-P energy: -49.794 tors. eta vs tors. theta energy: -91.678 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1262.229600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.229600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.629600 (E_RNA) where: Base-Base interactions energy: -756.609 where: short stacking energy: -302.017 Base-Backbone interact. energy: -2.336 local terms energy: -310.684258 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -62.976 flat angles C4'-P-C4' energy: -62.890 flat angles P-C4'-P energy: -38.195 tors. eta vs tors. theta energy: -94.411 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1248.638420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.638420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.838420 (E_RNA) where: Base-Base interactions energy: -769.969 where: short stacking energy: -309.173 Base-Backbone interact. energy: -1.102 local terms energy: -322.766904 where: bonds (distance) C4'-P energy: -63.876 bonds (distance) P-C4' energy: -53.422 flat angles C4'-P-C4' energy: -75.226 flat angles P-C4'-P energy: -43.855 tors. eta vs tors. theta energy: -86.387 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1201.996326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.996326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.196326 (E_RNA) where: Base-Base interactions energy: -711.205 where: short stacking energy: -288.398 Base-Backbone interact. energy: -1.299 local terms energy: -298.692152 where: bonds (distance) C4'-P energy: -54.423 bonds (distance) P-C4' energy: -61.788 flat angles C4'-P-C4' energy: -63.377 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -82.441 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1164.345466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.345466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.345466 (E_RNA) where: Base-Base interactions energy: -697.506 where: short stacking energy: -290.236 Base-Backbone interact. energy: -1.954 local terms energy: -266.885700 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -45.378 tors. eta vs tors. theta energy: -80.429 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1073.851593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.851593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.851593 (E_RNA) where: Base-Base interactions energy: -608.312 where: short stacking energy: -249.601 Base-Backbone interact. energy: -0.863 local terms energy: -266.676557 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -59.951 flat angles P-C4'-P energy: -43.280 tors. eta vs tors. theta energy: -63.249 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1069.541442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.541442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.541442 (E_RNA) where: Base-Base interactions energy: -593.393 where: short stacking energy: -249.298 Base-Backbone interact. energy: -1.094 local terms energy: -277.054423 where: bonds (distance) C4'-P energy: -50.416 bonds (distance) P-C4' energy: -52.527 flat angles C4'-P-C4' energy: -63.106 flat angles P-C4'-P energy: -41.816 tors. eta vs tors. theta energy: -69.190 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1032.802332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.802332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.802332 (E_RNA) where: Base-Base interactions energy: -575.452 where: short stacking energy: -240.284 Base-Backbone interact. energy: -2.282 local terms energy: -257.067905 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -59.995 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -65.213 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1023.507977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.507977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.507977 (E_RNA) where: Base-Base interactions energy: -594.287 where: short stacking energy: -230.496 Base-Backbone interact. energy: 10.610 local terms energy: -241.830954 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -63.116 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -756.263141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.263141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.663141 (E_RNA) where: Base-Base interactions energy: -436.255 where: short stacking energy: -180.680 Base-Backbone interact. energy: 3.796 local terms energy: -203.204310 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -42.254 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1330.131403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.131403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.931403 (E_RNA) where: Base-Base interactions energy: -806.007 where: short stacking energy: -323.933 Base-Backbone interact. energy: -2.173 local terms energy: -325.751431 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -77.328 flat angles P-C4'-P energy: -54.442 tors. eta vs tors. theta energy: -93.686 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1292.150478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.150478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.950478 (E_RNA) where: Base-Base interactions energy: -773.519 where: short stacking energy: -319.114 Base-Backbone interact. energy: -1.054 local terms energy: -321.377812 where: bonds (distance) C4'-P energy: -54.630 bonds (distance) P-C4' energy: -64.025 flat angles C4'-P-C4' energy: -69.773 flat angles P-C4'-P energy: -45.612 tors. eta vs tors. theta energy: -87.337 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1220.787756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.787756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.587756 (E_RNA) where: Base-Base interactions energy: -738.779 where: short stacking energy: -295.851 Base-Backbone interact. energy: -1.643 local terms energy: -284.165384 where: bonds (distance) C4'-P energy: -53.240 bonds (distance) P-C4' energy: -55.846 flat angles C4'-P-C4' energy: -61.929 flat angles P-C4'-P energy: -42.422 tors. eta vs tors. theta energy: -70.728 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1170.023944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.023944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.223944 (E_RNA) where: Base-Base interactions energy: -717.781 where: short stacking energy: -295.214 Base-Backbone interact. energy: -1.416 local terms energy: -296.026641 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -61.820 flat angles P-C4'-P energy: -42.552 tors. eta vs tors. theta energy: -88.240 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1178.428955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.428955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.628955 (E_RNA) where: Base-Base interactions energy: -690.362 where: short stacking energy: -292.304 Base-Backbone interact. energy: 1.405 local terms energy: -289.671752 where: bonds (distance) C4'-P energy: -53.836 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -63.898 flat angles P-C4'-P energy: -45.152 tors. eta vs tors. theta energy: -76.192 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1119.305232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.305232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.305232 (E_RNA) where: Base-Base interactions energy: -641.368 where: short stacking energy: -269.821 Base-Backbone interact. energy: -2.507 local terms energy: -277.430200 where: bonds (distance) C4'-P energy: -61.700 bonds (distance) P-C4' energy: -54.670 flat angles C4'-P-C4' energy: -59.510 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -64.606 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1030.243057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.243057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.843057 (E_RNA) where: Base-Base interactions energy: -578.582 where: short stacking energy: -233.398 Base-Backbone interact. energy: -1.990 local terms energy: -255.270992 where: bonds (distance) C4'-P energy: -56.846 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -66.660 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -54.449 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1018.817116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.817116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.217116 (E_RNA) where: Base-Base interactions energy: -590.450 where: short stacking energy: -227.810 Base-Backbone interact. energy: -1.744 local terms energy: -234.023302 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -39.419 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1019.102124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.102124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.102124 (E_RNA) where: Base-Base interactions energy: -563.888 where: short stacking energy: -220.742 Base-Backbone interact. energy: -1.318 local terms energy: -264.895637 where: bonds (distance) C4'-P energy: -59.508 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -42.655 tors. eta vs tors. theta energy: -56.955 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -713.712385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.712385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.312385 (E_RNA) where: Base-Base interactions energy: -380.097 where: short stacking energy: -158.091 Base-Backbone interact. energy: -1.716 local terms energy: -209.499059 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -52.871 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -40.676 tors. eta vs tors. theta energy: -26.002 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1313.424794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.424794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.624794 (E_RNA) where: Base-Base interactions energy: -769.638 where: short stacking energy: -319.232 Base-Backbone interact. energy: -0.617 local terms energy: -343.368954 where: bonds (distance) C4'-P energy: -67.510 bonds (distance) P-C4' energy: -67.179 flat angles C4'-P-C4' energy: -67.385 flat angles P-C4'-P energy: -51.125 tors. eta vs tors. theta energy: -90.169 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1253.428196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.428196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.428196 (E_RNA) where: Base-Base interactions energy: -741.604 where: short stacking energy: -287.408 Base-Backbone interact. energy: -1.205 local terms energy: -312.618577 where: bonds (distance) C4'-P energy: -59.848 bonds (distance) P-C4' energy: -66.986 flat angles C4'-P-C4' energy: -75.270 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -71.542 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1264.591464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.591464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.991464 (E_RNA) where: Base-Base interactions energy: -748.642 where: short stacking energy: -306.327 Base-Backbone interact. energy: -1.097 local terms energy: -313.252284 where: bonds (distance) C4'-P energy: -54.968 bonds (distance) P-C4' energy: -61.730 flat angles C4'-P-C4' energy: -65.684 flat angles P-C4'-P energy: -43.505 tors. eta vs tors. theta energy: -87.366 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1175.214176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.214176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.214176 (E_RNA) where: Base-Base interactions energy: -670.379 where: short stacking energy: -286.164 Base-Backbone interact. energy: -0.861 local terms energy: -305.974821 where: bonds (distance) C4'-P energy: -54.744 bonds (distance) P-C4' energy: -55.083 flat angles C4'-P-C4' energy: -67.293 flat angles P-C4'-P energy: -49.634 tors. eta vs tors. theta energy: -79.221 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1149.043071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.043071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.243071 (E_RNA) where: Base-Base interactions energy: -696.599 where: short stacking energy: -275.010 Base-Backbone interact. energy: -0.668 local terms energy: -296.976686 where: bonds (distance) C4'-P energy: -51.165 bonds (distance) P-C4' energy: -62.325 flat angles C4'-P-C4' energy: -64.073 flat angles P-C4'-P energy: -38.718 tors. eta vs tors. theta energy: -80.695 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1162.095518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.095518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.095518 (E_RNA) where: Base-Base interactions energy: -663.525 where: short stacking energy: -283.548 Base-Backbone interact. energy: -0.907 local terms energy: -299.663413 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -58.520 flat angles C4'-P-C4' energy: -68.890 flat angles P-C4'-P energy: -51.979 tors. eta vs tors. theta energy: -86.334 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1049.214522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.214522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.214522 (E_RNA) where: Base-Base interactions energy: -599.523 where: short stacking energy: -222.172 Base-Backbone interact. energy: 4.652 local terms energy: -256.343245 where: bonds (distance) C4'-P energy: -55.940 bonds (distance) P-C4' energy: -55.642 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -41.900 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1044.476063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.476063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.076063 (E_RNA) where: Base-Base interactions energy: -604.015 where: short stacking energy: -238.929 Base-Backbone interact. energy: -3.235 local terms energy: -242.825756 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -52.577 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -65.993 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1016.334472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.334472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.734472 (E_RNA) where: Base-Base interactions energy: -586.244 where: short stacking energy: -238.290 Base-Backbone interact. energy: 0.355 local terms energy: -246.844762 where: bonds (distance) C4'-P energy: -57.958 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -55.405 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -749.796775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.796775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.796775 (E_RNA) where: Base-Base interactions energy: -424.415 where: short stacking energy: -181.788 Base-Backbone interact. energy: 5.336 local terms energy: -213.718624 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -56.398 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1317.426976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.426976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.426976 (E_RNA) where: Base-Base interactions energy: -788.141 where: short stacking energy: -323.868 Base-Backbone interact. energy: -1.110 local terms energy: -330.175910 where: bonds (distance) C4'-P energy: -54.679 bonds (distance) P-C4' energy: -63.485 flat angles C4'-P-C4' energy: -66.389 flat angles P-C4'-P energy: -50.693 tors. eta vs tors. theta energy: -94.931 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1235.048592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.048592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.848592 (E_RNA) where: Base-Base interactions energy: -742.524 where: short stacking energy: -297.418 Base-Backbone interact. energy: -0.860 local terms energy: -295.464608 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -57.657 flat angles C4'-P-C4' energy: -63.991 flat angles P-C4'-P energy: -47.521 tors. eta vs tors. theta energy: -81.058 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1258.789241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.789241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.789241 (E_RNA) where: Base-Base interactions energy: -749.344 where: short stacking energy: -306.988 Base-Backbone interact. energy: 1.738 local terms energy: -313.183111 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -55.948 flat angles C4'-P-C4' energy: -71.751 flat angles P-C4'-P energy: -43.306 tors. eta vs tors. theta energy: -90.500 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1172.539939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.539939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.939939 (E_RNA) where: Base-Base interactions energy: -668.960 where: short stacking energy: -285.435 Base-Backbone interact. energy: 0.444 local terms energy: -302.423385 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -71.737 flat angles C4'-P-C4' energy: -65.501 flat angles P-C4'-P energy: -41.638 tors. eta vs tors. theta energy: -78.384 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1173.969933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.969933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.969933 (E_RNA) where: Base-Base interactions energy: -736.036 where: short stacking energy: -289.817 Base-Backbone interact. energy: -1.321 local terms energy: -283.612594 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -59.154 flat angles P-C4'-P energy: -44.632 tors. eta vs tors. theta energy: -84.978 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1128.397336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.397336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.797336 (E_RNA) where: Base-Base interactions energy: -653.582 where: short stacking energy: -262.367 Base-Backbone interact. energy: 1.024 local terms energy: -274.239301 where: bonds (distance) C4'-P energy: -50.945 bonds (distance) P-C4' energy: -56.476 flat angles C4'-P-C4' energy: -57.712 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -71.013 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1083.882060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.882060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.082060 (E_RNA) where: Base-Base interactions energy: -618.857 where: short stacking energy: -238.125 Base-Backbone interact. energy: -2.255 local terms energy: -262.970539 where: bonds (distance) C4'-P energy: -54.808 bonds (distance) P-C4' energy: -57.942 flat angles C4'-P-C4' energy: -59.418 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -54.554 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1053.461659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.461659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.261659 (E_RNA) where: Base-Base interactions energy: -601.902 where: short stacking energy: -221.207 Base-Backbone interact. energy: -0.064 local terms energy: -255.296198 where: bonds (distance) C4'-P energy: -50.916 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -59.461 flat angles P-C4'-P energy: -43.911 tors. eta vs tors. theta energy: -54.295 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1010.791637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.791637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.991637 (E_RNA) where: Base-Base interactions energy: -582.839 where: short stacking energy: -240.158 Base-Backbone interact. energy: -2.714 local terms energy: -234.438666 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -69.607 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -734.546951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.546951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.146951 (E_RNA) where: Base-Base interactions energy: -392.008 where: short stacking energy: -164.556 Base-Backbone interact. energy: -1.768 local terms energy: -218.370319 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -57.863 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -34.199 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1328.059375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.059375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.459375 (E_RNA) where: Base-Base interactions energy: -782.041 where: short stacking energy: -340.318 Base-Backbone interact. energy: -0.929 local terms energy: -343.489189 where: bonds (distance) C4'-P energy: -58.115 bonds (distance) P-C4' energy: -68.392 flat angles C4'-P-C4' energy: -72.226 flat angles P-C4'-P energy: -51.884 tors. eta vs tors. theta energy: -92.873 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1248.355004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.355004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.355004 (E_RNA) where: Base-Base interactions energy: -735.326 where: short stacking energy: -297.457 Base-Backbone interact. energy: -1.292 local terms energy: -313.737641 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -63.448 flat angles C4'-P-C4' energy: -67.160 flat angles P-C4'-P energy: -48.897 tors. eta vs tors. theta energy: -88.383 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1215.684240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.684240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.684240 (E_RNA) where: Base-Base interactions energy: -711.819 where: short stacking energy: -294.125 Base-Backbone interact. energy: -0.460 local terms energy: -305.405430 where: bonds (distance) C4'-P energy: -53.853 bonds (distance) P-C4' energy: -63.797 flat angles C4'-P-C4' energy: -64.158 flat angles P-C4'-P energy: -43.159 tors. eta vs tors. theta energy: -80.439 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1208.255352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.255352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.855352 (E_RNA) where: Base-Base interactions energy: -728.242 where: short stacking energy: -300.617 Base-Backbone interact. energy: -0.544 local terms energy: -321.068661 where: bonds (distance) C4'-P energy: -64.717 bonds (distance) P-C4' energy: -60.295 flat angles C4'-P-C4' energy: -58.816 flat angles P-C4'-P energy: -44.917 tors. eta vs tors. theta energy: -92.325 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1184.054881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.054881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.454881 (E_RNA) where: Base-Base interactions energy: -707.302 where: short stacking energy: -282.235 Base-Backbone interact. energy: -0.703 local terms energy: -283.449179 where: bonds (distance) C4'-P energy: -51.568 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -59.228 flat angles P-C4'-P energy: -43.042 tors. eta vs tors. theta energy: -84.388 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1100.369953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.369953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.169953 (E_RNA) where: Base-Base interactions energy: -626.650 where: short stacking energy: -266.514 Base-Backbone interact. energy: 1.069 local terms energy: -278.589102 where: bonds (distance) C4'-P energy: -59.601 bonds (distance) P-C4' energy: -52.286 flat angles C4'-P-C4' energy: -55.892 flat angles P-C4'-P energy: -39.781 tors. eta vs tors. theta energy: -71.030 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1069.620784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.620784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.820784 (E_RNA) where: Base-Base interactions energy: -602.761 where: short stacking energy: -249.878 Base-Backbone interact. energy: -2.351 local terms energy: -264.708742 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -60.812 flat angles C4'-P-C4' energy: -56.193 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -64.242 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1014.728617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.728617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.928617 (E_RNA) where: Base-Base interactions energy: -578.542 where: short stacking energy: -236.736 Base-Backbone interact. energy: 0.413 local terms energy: -236.799474 where: bonds (distance) C4'-P energy: -50.876 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -56.017 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -980.494144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.494144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.094144 (E_RNA) where: Base-Base interactions energy: -537.382 where: short stacking energy: -212.741 Base-Backbone interact. energy: 0.160 local terms energy: -248.871808 where: bonds (distance) C4'-P energy: -48.174 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -62.058 flat angles P-C4'-P energy: -45.960 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -771.286639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.286639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.886639 (E_RNA) where: Base-Base interactions energy: -410.875 where: short stacking energy: -169.158 Base-Backbone interact. energy: -0.470 local terms energy: -210.541684 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1333.688949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.688949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.688949 (E_RNA) where: Base-Base interactions energy: -789.405 where: short stacking energy: -312.439 Base-Backbone interact. energy: -1.489 local terms energy: -344.794255 where: bonds (distance) C4'-P energy: -63.979 bonds (distance) P-C4' energy: -68.502 flat angles C4'-P-C4' energy: -68.695 flat angles P-C4'-P energy: -52.054 tors. eta vs tors. theta energy: -91.565 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1270.948691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.948691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.548691 (E_RNA) where: Base-Base interactions energy: -752.510 where: short stacking energy: -298.741 Base-Backbone interact. energy: -1.371 local terms energy: -322.668014 where: bonds (distance) C4'-P energy: -64.746 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -66.317 flat angles P-C4'-P energy: -49.992 tors. eta vs tors. theta energy: -86.428 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1224.728315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.728315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.728315 (E_RNA) where: Base-Base interactions energy: -717.882 where: short stacking energy: -286.800 Base-Backbone interact. energy: 2.605 local terms energy: -311.451673 where: bonds (distance) C4'-P energy: -61.790 bonds (distance) P-C4' energy: -61.329 flat angles C4'-P-C4' energy: -72.755 flat angles P-C4'-P energy: -42.010 tors. eta vs tors. theta energy: -73.568 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1198.320260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.320260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.320260 (E_RNA) where: Base-Base interactions energy: -745.582 where: short stacking energy: -286.496 Base-Backbone interact. energy: 2.892 local terms energy: -302.630578 where: bonds (distance) C4'-P energy: -55.672 bonds (distance) P-C4' energy: -62.676 flat angles C4'-P-C4' energy: -63.608 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -86.188 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1181.227987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.227987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.227987 (E_RNA) where: Base-Base interactions energy: -685.886 where: short stacking energy: -282.619 Base-Backbone interact. energy: -0.326 local terms energy: -297.015311 where: bonds (distance) C4'-P energy: -57.265 bonds (distance) P-C4' energy: -62.367 flat angles C4'-P-C4' energy: -59.096 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -77.851 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1111.077318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.077318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.277318 (E_RNA) where: Base-Base interactions energy: -633.325 where: short stacking energy: -273.024 Base-Backbone interact. energy: -0.750 local terms energy: -277.203086 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -59.275 flat angles C4'-P-C4' energy: -64.736 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -72.161 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1038.320494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.320494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.120494 (E_RNA) where: Base-Base interactions energy: -591.138 where: short stacking energy: -245.615 Base-Backbone interact. energy: -0.181 local terms energy: -250.801727 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -61.001 flat angles P-C4'-P energy: -40.922 tors. eta vs tors. theta energy: -53.321 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1041.563704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.563704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.963704 (E_RNA) where: Base-Base interactions energy: -614.512 where: short stacking energy: -244.959 Base-Backbone interact. energy: 1.029 local terms energy: -226.480028 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -62.955 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -992.591398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.591398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.991398 (E_RNA) where: Base-Base interactions energy: -564.492 where: short stacking energy: -227.059 Base-Backbone interact. energy: 2.180 local terms energy: -237.680041 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -840.856609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.856609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.256609 (E_RNA) where: Base-Base interactions energy: -471.112 where: short stacking energy: -191.798 Base-Backbone interact. energy: -1.155 local terms energy: -211.989769 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1323.878129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.878129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.278129 (E_RNA) where: Base-Base interactions energy: -794.476 where: short stacking energy: -308.188 Base-Backbone interact. energy: -1.306 local terms energy: -326.496273 where: bonds (distance) C4'-P energy: -59.652 bonds (distance) P-C4' energy: -62.265 flat angles C4'-P-C4' energy: -72.069 flat angles P-C4'-P energy: -45.853 tors. eta vs tors. theta energy: -86.658 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1263.380990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.380990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.380990 (E_RNA) where: Base-Base interactions energy: -745.368 where: short stacking energy: -319.012 Base-Backbone interact. energy: -0.933 local terms energy: -319.079387 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -61.824 flat angles C4'-P-C4' energy: -67.048 flat angles P-C4'-P energy: -51.332 tors. eta vs tors. theta energy: -85.586 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1266.221560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.221560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.621560 (E_RNA) where: Base-Base interactions energy: -750.207 where: short stacking energy: -298.419 Base-Backbone interact. energy: -2.863 local terms energy: -311.552302 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -55.953 flat angles C4'-P-C4' energy: -76.686 flat angles P-C4'-P energy: -46.949 tors. eta vs tors. theta energy: -84.740 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1198.884997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.884997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.284997 (E_RNA) where: Base-Base interactions energy: -733.114 where: short stacking energy: -283.177 Base-Backbone interact. energy: -0.806 local terms energy: -308.364817 where: bonds (distance) C4'-P energy: -50.177 bonds (distance) P-C4' energy: -59.349 flat angles C4'-P-C4' energy: -71.644 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -87.215 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1155.973232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.973232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.173232 (E_RNA) where: Base-Base interactions energy: -674.758 where: short stacking energy: -277.091 Base-Backbone interact. energy: -2.006 local terms energy: -288.409892 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -54.296 flat angles C4'-P-C4' energy: -62.590 flat angles P-C4'-P energy: -44.256 tors. eta vs tors. theta energy: -81.187 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1133.552407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.552407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.152407 (E_RNA) where: Base-Base interactions energy: -652.313 where: short stacking energy: -257.254 Base-Backbone interact. energy: -0.067 local terms energy: -286.772541 where: bonds (distance) C4'-P energy: -59.179 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -65.697 flat angles P-C4'-P energy: -42.434 tors. eta vs tors. theta energy: -69.215 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1040.050904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.050904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.050904 (E_RNA) where: Base-Base interactions energy: -569.608 where: short stacking energy: -235.866 Base-Backbone interact. energy: -2.865 local terms energy: -269.577755 where: bonds (distance) C4'-P energy: -60.669 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -56.072 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -65.156 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1004.266264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.266264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.466264 (E_RNA) where: Base-Base interactions energy: -574.705 where: short stacking energy: -231.738 Base-Backbone interact. energy: -1.200 local terms energy: -237.561609 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -58.870 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -55.104 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1004.384346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.384346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.984346 (E_RNA) where: Base-Base interactions energy: -565.612 where: short stacking energy: -237.201 Base-Backbone interact. energy: -1.391 local terms energy: -242.981965 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -58.143 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -60.982 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -882.084705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.084705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.284705 (E_RNA) where: Base-Base interactions energy: -491.286 where: short stacking energy: -206.393 Base-Backbone interact. energy: -1.027 local terms energy: -225.971124 where: bonds (distance) C4'-P energy: -54.198 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1325.224446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.224446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.624446 (E_RNA) where: Base-Base interactions energy: -798.088 where: short stacking energy: -304.240 Base-Backbone interact. energy: -0.896 local terms energy: -324.640515 where: bonds (distance) C4'-P energy: -61.038 bonds (distance) P-C4' energy: -58.429 flat angles C4'-P-C4' energy: -69.341 flat angles P-C4'-P energy: -47.526 tors. eta vs tors. theta energy: -88.307 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1256.324433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.324433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.524433 (E_RNA) where: Base-Base interactions energy: -741.372 where: short stacking energy: -295.534 Base-Backbone interact. energy: -0.410 local terms energy: -314.742296 where: bonds (distance) C4'-P energy: -57.174 bonds (distance) P-C4' energy: -63.857 flat angles C4'-P-C4' energy: -65.945 flat angles P-C4'-P energy: -45.431 tors. eta vs tors. theta energy: -82.336 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1241.403928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.403928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.203928 (E_RNA) where: Base-Base interactions energy: -746.185 where: short stacking energy: -290.362 Base-Backbone interact. energy: -1.724 local terms energy: -297.295294 where: bonds (distance) C4'-P energy: -62.354 bonds (distance) P-C4' energy: -53.790 flat angles C4'-P-C4' energy: -65.580 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -77.968 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1206.201043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.201043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.601043 (E_RNA) where: Base-Base interactions energy: -741.760 where: short stacking energy: -307.506 Base-Backbone interact. energy: 0.378 local terms energy: -308.218761 where: bonds (distance) C4'-P energy: -54.300 bonds (distance) P-C4' energy: -56.896 flat angles C4'-P-C4' energy: -62.975 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -94.959 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1151.456651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.456651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.056651 (E_RNA) where: Base-Base interactions energy: -674.597 where: short stacking energy: -269.343 Base-Backbone interact. energy: -1.168 local terms energy: -281.290746 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -57.634 flat angles C4'-P-C4' energy: -65.324 flat angles P-C4'-P energy: -41.728 tors. eta vs tors. theta energy: -66.974 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1149.015801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.015801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.215801 (E_RNA) where: Base-Base interactions energy: -660.344 where: short stacking energy: -279.865 Base-Backbone interact. energy: -0.446 local terms energy: -288.426046 where: bonds (distance) C4'-P energy: -59.594 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -62.746 flat angles P-C4'-P energy: -39.191 tors. eta vs tors. theta energy: -78.381 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1057.884531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.884531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.284531 (E_RNA) where: Base-Base interactions energy: -599.583 where: short stacking energy: -252.064 Base-Backbone interact. energy: -1.319 local terms energy: -255.382542 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -53.326 flat angles C4'-P-C4' energy: -58.786 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -62.902 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1012.968365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.968365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.568365 (E_RNA) where: Base-Base interactions energy: -594.228 where: short stacking energy: -241.193 Base-Backbone interact. energy: -2.053 local terms energy: -222.287514 where: bonds (distance) C4'-P energy: -50.385 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -56.532 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1031.808159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.808159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.608159 (E_RNA) where: Base-Base interactions energy: -582.335 where: short stacking energy: -235.480 Base-Backbone interact. energy: 7.055 local terms energy: -260.328830 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -55.192 flat angles C4'-P-C4' energy: -58.873 flat angles P-C4'-P energy: -39.602 tors. eta vs tors. theta energy: -65.234 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -909.334308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.334308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.134308 (E_RNA) where: Base-Base interactions energy: -495.804 where: short stacking energy: -204.608 Base-Backbone interact. energy: 0.511 local terms energy: -244.841227 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -63.325 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1334.998012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.998012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.198012 (E_RNA) where: Base-Base interactions energy: -815.485 where: short stacking energy: -309.932 Base-Backbone interact. energy: -0.791 local terms energy: -318.921267 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -65.283 flat angles C4'-P-C4' energy: -61.210 flat angles P-C4'-P energy: -47.325 tors. eta vs tors. theta energy: -92.159 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1269.769850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.769850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.369850 (E_RNA) where: Base-Base interactions energy: -743.402 where: short stacking energy: -293.126 Base-Backbone interact. energy: -0.765 local terms energy: -331.202529 where: bonds (distance) C4'-P energy: -62.329 bonds (distance) P-C4' energy: -68.521 flat angles C4'-P-C4' energy: -70.990 flat angles P-C4'-P energy: -41.033 tors. eta vs tors. theta energy: -88.329 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1220.176309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.176309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.176309 (E_RNA) where: Base-Base interactions energy: -704.120 where: short stacking energy: -284.487 Base-Backbone interact. energy: -2.493 local terms energy: -315.563262 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -60.584 flat angles C4'-P-C4' energy: -66.977 flat angles P-C4'-P energy: -49.602 tors. eta vs tors. theta energy: -88.505 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1195.400855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.400855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.800855 (E_RNA) where: Base-Base interactions energy: -732.709 where: short stacking energy: -289.288 Base-Backbone interact. energy: -0.165 local terms energy: -305.926974 where: bonds (distance) C4'-P energy: -50.962 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -68.597 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -90.732 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1183.241025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.241025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.641025 (E_RNA) where: Base-Base interactions energy: -689.161 where: short stacking energy: -286.454 Base-Backbone interact. energy: -0.342 local terms energy: -301.137962 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -59.975 flat angles C4'-P-C4' energy: -60.256 flat angles P-C4'-P energy: -42.263 tors. eta vs tors. theta energy: -86.044 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1131.725336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.725336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.725336 (E_RNA) where: Base-Base interactions energy: -653.416 where: short stacking energy: -268.984 Base-Backbone interact. energy: 0.551 local terms energy: -289.860211 where: bonds (distance) C4'-P energy: -55.219 bonds (distance) P-C4' energy: -52.086 flat angles C4'-P-C4' energy: -64.640 flat angles P-C4'-P energy: -44.739 tors. eta vs tors. theta energy: -73.177 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1075.045383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.045383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.045383 (E_RNA) where: Base-Base interactions energy: -621.773 where: short stacking energy: -252.110 Base-Backbone interact. energy: -1.706 local terms energy: -253.566136 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -68.349 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1026.472605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.472605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.472605 (E_RNA) where: Base-Base interactions energy: -579.578 where: short stacking energy: -238.455 Base-Backbone interact. energy: -0.473 local terms energy: -248.422108 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -66.584 flat angles P-C4'-P energy: -41.715 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1034.300523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.300523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.700523 (E_RNA) where: Base-Base interactions energy: -591.472 where: short stacking energy: -232.237 Base-Backbone interact. energy: -2.156 local terms energy: -248.072337 where: bonds (distance) C4'-P energy: -50.131 bonds (distance) P-C4' energy: -53.230 flat angles C4'-P-C4' energy: -55.901 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -55.030 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -984.293252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.293252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.493252 (E_RNA) where: Base-Base interactions energy: -564.326 where: short stacking energy: -227.238 Base-Backbone interact. energy: -0.372 local terms energy: -228.795302 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -58.494 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1316.823602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.823602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.423602 (E_RNA) where: Base-Base interactions energy: -802.781 where: short stacking energy: -313.275 Base-Backbone interact. energy: -1.680 local terms energy: -317.962380 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -53.535 flat angles C4'-P-C4' energy: -73.531 flat angles P-C4'-P energy: -47.713 tors. eta vs tors. theta energy: -89.882 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1264.460897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.460897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.460897 (E_RNA) where: Base-Base interactions energy: -747.857 where: short stacking energy: -305.139 Base-Backbone interact. energy: -1.026 local terms energy: -317.578521 where: bonds (distance) C4'-P energy: -60.886 bonds (distance) P-C4' energy: -56.683 flat angles C4'-P-C4' energy: -66.665 flat angles P-C4'-P energy: -45.967 tors. eta vs tors. theta energy: -87.378 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1231.383377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.383377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.783377 (E_RNA) where: Base-Base interactions energy: -772.781 where: short stacking energy: -326.831 Base-Backbone interact. energy: -0.390 local terms energy: -310.612533 where: bonds (distance) C4'-P energy: -52.238 bonds (distance) P-C4' energy: -54.346 flat angles C4'-P-C4' energy: -63.757 flat angles P-C4'-P energy: -46.123 tors. eta vs tors. theta energy: -94.149 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1206.187626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.187626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.987626 (E_RNA) where: Base-Base interactions energy: -700.092 where: short stacking energy: -282.485 Base-Backbone interact. energy: -0.454 local terms energy: -309.442245 where: bonds (distance) C4'-P energy: -64.109 bonds (distance) P-C4' energy: -60.618 flat angles C4'-P-C4' energy: -57.810 flat angles P-C4'-P energy: -43.315 tors. eta vs tors. theta energy: -83.590 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1132.141004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.141004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.141004 (E_RNA) where: Base-Base interactions energy: -649.371 where: short stacking energy: -267.088 Base-Backbone interact. energy: -1.193 local terms energy: -283.576780 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -66.772 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -43.201 tors. eta vs tors. theta energy: -71.798 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1161.484984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.484984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.684984 (E_RNA) where: Base-Base interactions energy: -678.609 where: short stacking energy: -277.737 Base-Backbone interact. energy: -1.092 local terms energy: -281.983798 where: bonds (distance) C4'-P energy: -53.793 bonds (distance) P-C4' energy: -58.095 flat angles C4'-P-C4' energy: -58.166 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -77.159 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1039.375709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.375709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.775709 (E_RNA) where: Base-Base interactions energy: -586.407 where: short stacking energy: -240.690 Base-Backbone interact. energy: -2.959 local terms energy: -257.410220 where: bonds (distance) C4'-P energy: -55.977 bonds (distance) P-C4' energy: -57.026 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -57.909 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -998.872074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.872074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.072074 (E_RNA) where: Base-Base interactions energy: -575.345 where: short stacking energy: -228.492 Base-Backbone interact. energy: -0.839 local terms energy: -231.887805 where: bonds (distance) C4'-P energy: -50.394 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -62.405 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -977.583163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.583163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.383163 (E_RNA) where: Base-Base interactions energy: -531.708 where: short stacking energy: -214.544 Base-Backbone interact. energy: -0.444 local terms energy: -249.230588 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -55.214 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -52.694 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1029.207109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.207109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.807109 (E_RNA) where: Base-Base interactions energy: -580.383 where: short stacking energy: -234.857 Base-Backbone interact. energy: -0.554 local terms energy: -253.869940 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -58.214 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -57.363 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1332.081302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.081302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.681302 (E_RNA) where: Base-Base interactions energy: -810.045 where: short stacking energy: -309.914 Base-Backbone interact. energy: -1.089 local terms energy: -326.547247 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -66.376 flat angles C4'-P-C4' energy: -72.281 flat angles P-C4'-P energy: -47.263 tors. eta vs tors. theta energy: -88.453 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1252.788296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.788296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.788296 (E_RNA) where: Base-Base interactions energy: -766.783 where: short stacking energy: -325.639 Base-Backbone interact. energy: -1.726 local terms energy: -331.279635 where: bonds (distance) C4'-P energy: -57.833 bonds (distance) P-C4' energy: -59.098 flat angles C4'-P-C4' energy: -71.158 flat angles P-C4'-P energy: -50.363 tors. eta vs tors. theta energy: -92.827 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1255.923241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.923241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.323241 (E_RNA) where: Base-Base interactions energy: -757.044 where: short stacking energy: -320.031 Base-Backbone interact. energy: -1.043 local terms energy: -305.236089 where: bonds (distance) C4'-P energy: -57.166 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -66.127 flat angles P-C4'-P energy: -41.312 tors. eta vs tors. theta energy: -90.276 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1183.439693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.439693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.039693 (E_RNA) where: Base-Base interactions energy: -698.377 where: short stacking energy: -280.250 Base-Backbone interact. energy: 0.180 local terms energy: -290.842602 where: bonds (distance) C4'-P energy: -56.641 bonds (distance) P-C4' energy: -59.074 flat angles C4'-P-C4' energy: -65.299 flat angles P-C4'-P energy: -42.243 tors. eta vs tors. theta energy: -67.585 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1176.651545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.651545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.651545 (E_RNA) where: Base-Base interactions energy: -685.079 where: short stacking energy: -274.385 Base-Backbone interact. energy: -0.470 local terms energy: -293.101760 where: bonds (distance) C4'-P energy: -56.041 bonds (distance) P-C4' energy: -60.360 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -76.765 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1140.709539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.709539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.709539 (E_RNA) where: Base-Base interactions energy: -653.127 where: short stacking energy: -274.487 Base-Backbone interact. energy: -0.256 local terms energy: -289.326185 where: bonds (distance) C4'-P energy: -58.209 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -60.839 flat angles P-C4'-P energy: -44.279 tors. eta vs tors. theta energy: -77.802 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1088.634940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.634940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.834940 (E_RNA) where: Base-Base interactions energy: -631.100 where: short stacking energy: -265.512 Base-Backbone interact. energy: 1.521 local terms energy: -259.256403 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -55.384 flat angles P-C4'-P energy: -49.778 tors. eta vs tors. theta energy: -65.354 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1077.631336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.631336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.031336 (E_RNA) where: Base-Base interactions energy: -610.439 where: short stacking energy: -246.200 Base-Backbone interact. energy: 0.627 local terms energy: -275.219343 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -59.603 flat angles C4'-P-C4' energy: -59.294 flat angles P-C4'-P energy: -43.819 tors. eta vs tors. theta energy: -73.042 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1002.233342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.233342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.633342 (E_RNA) where: Base-Base interactions energy: -568.703 where: short stacking energy: -231.621 Base-Backbone interact. energy: 3.348 local terms energy: -244.277845 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -57.699 flat angles C4'-P-C4' energy: -60.200 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -52.865 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1018.452636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.452636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.252636 (E_RNA) where: Base-Base interactions energy: -607.768 where: short stacking energy: -243.480 Base-Backbone interact. energy: -1.065 local terms energy: -222.419468 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -53.846 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1312.259476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.259476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.059476 (E_RNA) where: Base-Base interactions energy: -795.224 where: short stacking energy: -326.967 Base-Backbone interact. energy: -1.606 local terms energy: -319.230349 where: bonds (distance) C4'-P energy: -63.006 bonds (distance) P-C4' energy: -51.895 flat angles C4'-P-C4' energy: -71.791 flat angles P-C4'-P energy: -42.489 tors. eta vs tors. theta energy: -90.050 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1256.916785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.916785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.116785 (E_RNA) where: Base-Base interactions energy: -781.606 where: short stacking energy: -331.706 Base-Backbone interact. energy: -0.639 local terms energy: -319.871076 where: bonds (distance) C4'-P energy: -56.283 bonds (distance) P-C4' energy: -59.163 flat angles C4'-P-C4' energy: -66.281 flat angles P-C4'-P energy: -44.890 tors. eta vs tors. theta energy: -93.254 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1253.162755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.162755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.562755 (E_RNA) where: Base-Base interactions energy: -729.978 where: short stacking energy: -292.721 Base-Backbone interact. energy: -3.131 local terms energy: -318.453545 where: bonds (distance) C4'-P energy: -59.106 bonds (distance) P-C4' energy: -66.217 flat angles C4'-P-C4' energy: -64.615 flat angles P-C4'-P energy: -48.093 tors. eta vs tors. theta energy: -80.423 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1198.324664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.324664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.324664 (E_RNA) where: Base-Base interactions energy: -711.424 where: short stacking energy: -283.754 Base-Backbone interact. energy: -1.415 local terms energy: -287.486097 where: bonds (distance) C4'-P energy: -51.523 bonds (distance) P-C4' energy: -58.830 flat angles C4'-P-C4' energy: -60.585 flat angles P-C4'-P energy: -43.656 tors. eta vs tors. theta energy: -72.893 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1195.850180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.850180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.050180 (E_RNA) where: Base-Base interactions energy: -705.146 where: short stacking energy: -280.797 Base-Backbone interact. energy: -0.475 local terms energy: -290.429531 where: bonds (distance) C4'-P energy: -67.362 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -61.636 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -84.275 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1166.510009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.510009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.510009 (E_RNA) where: Base-Base interactions energy: -698.209 where: short stacking energy: -285.639 Base-Backbone interact. energy: 6.574 local terms energy: -276.874896 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -63.411 flat angles C4'-P-C4' energy: -62.480 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -76.261 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1078.782465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.782465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.582465 (E_RNA) where: Base-Base interactions energy: -613.207 where: short stacking energy: -262.201 Base-Backbone interact. energy: -2.188 local terms energy: -276.187394 where: bonds (distance) C4'-P energy: -55.030 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -58.188 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -72.627 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1079.250703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.250703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.450703 (E_RNA) where: Base-Base interactions energy: -619.834 where: short stacking energy: -235.613 Base-Backbone interact. energy: 0.211 local terms energy: -259.827600 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -44.381 tors. eta vs tors. theta energy: -60.830 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1047.128520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.128520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.328520 (E_RNA) where: Base-Base interactions energy: -597.669 where: short stacking energy: -244.777 Base-Backbone interact. energy: 0.838 local terms energy: -250.497620 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -60.156 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -59.634 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -985.979616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.979616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.179616 (E_RNA) where: Base-Base interactions energy: -578.540 where: short stacking energy: -219.693 Base-Backbone interact. energy: 2.436 local terms energy: -210.075147 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1323.356540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.356540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.756540 (E_RNA) where: Base-Base interactions energy: -810.825 where: short stacking energy: -309.671 Base-Backbone interact. energy: -0.926 local terms energy: -310.005636 where: bonds (distance) C4'-P energy: -59.493 bonds (distance) P-C4' energy: -53.091 flat angles C4'-P-C4' energy: -65.853 flat angles P-C4'-P energy: -49.156 tors. eta vs tors. theta energy: -82.412 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1251.950881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.950881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.150881 (E_RNA) where: Base-Base interactions energy: -736.086 where: short stacking energy: -287.081 Base-Backbone interact. energy: -2.121 local terms energy: -313.943811 where: bonds (distance) C4'-P energy: -64.498 bonds (distance) P-C4' energy: -60.937 flat angles C4'-P-C4' energy: -67.756 flat angles P-C4'-P energy: -45.777 tors. eta vs tors. theta energy: -74.976 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1221.593962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.593962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.193962 (E_RNA) where: Base-Base interactions energy: -741.994 where: short stacking energy: -313.534 Base-Backbone interact. energy: -0.508 local terms energy: -320.692433 where: bonds (distance) C4'-P energy: -58.059 bonds (distance) P-C4' energy: -58.205 flat angles C4'-P-C4' energy: -69.166 flat angles P-C4'-P energy: -45.931 tors. eta vs tors. theta energy: -89.332 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1223.376796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.376796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.376796 (E_RNA) where: Base-Base interactions energy: -725.397 where: short stacking energy: -290.584 Base-Backbone interact. energy: -1.312 local terms energy: -298.667135 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -62.381 flat angles P-C4'-P energy: -53.847 tors. eta vs tors. theta energy: -85.466 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1174.435444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.435444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.635444 (E_RNA) where: Base-Base interactions energy: -691.154 where: short stacking energy: -284.643 Base-Backbone interact. energy: -2.328 local terms energy: -281.153402 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -64.404 flat angles C4'-P-C4' energy: -59.521 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -80.183 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1158.564174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.564174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.364174 (E_RNA) where: Base-Base interactions energy: -679.833 where: short stacking energy: -274.186 Base-Backbone interact. energy: 1.625 local terms energy: -284.155226 where: bonds (distance) C4'-P energy: -53.240 bonds (distance) P-C4' energy: -56.204 flat angles C4'-P-C4' energy: -56.768 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -84.591 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1118.933144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.933144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.733144 (E_RNA) where: Base-Base interactions energy: -659.773 where: short stacking energy: -275.545 Base-Backbone interact. energy: 0.255 local terms energy: -272.215121 where: bonds (distance) C4'-P energy: -50.386 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -58.751 flat angles P-C4'-P energy: -39.751 tors. eta vs tors. theta energy: -77.299 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1061.150425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.150425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.550425 (E_RNA) where: Base-Base interactions energy: -616.677 where: short stacking energy: -253.471 Base-Backbone interact. energy: 0.510 local terms energy: -243.383877 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -67.240 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -72.403 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1085.444955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.444955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.644955 (E_RNA) where: Base-Base interactions energy: -618.016 where: short stacking energy: -248.203 Base-Backbone interact. energy: -0.615 local terms energy: -267.014234 where: bonds (distance) C4'-P energy: -49.925 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -57.496 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -73.670 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -987.277505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.277505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.877505 (E_RNA) where: Base-Base interactions energy: -557.869 where: short stacking energy: -221.291 Base-Backbone interact. energy: -2.698 local terms energy: -232.310345 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -58.494 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -54.174 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1309.247087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.247087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.847087 (E_RNA) where: Base-Base interactions energy: -792.812 where: short stacking energy: -321.775 Base-Backbone interact. energy: -1.930 local terms energy: -320.105398 where: bonds (distance) C4'-P energy: -59.557 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -66.773 flat angles P-C4'-P energy: -41.312 tors. eta vs tors. theta energy: -97.795 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1263.357854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.357854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.357854 (E_RNA) where: Base-Base interactions energy: -747.540 where: short stacking energy: -310.161 Base-Backbone interact. energy: -0.929 local terms energy: -316.889219 where: bonds (distance) C4'-P energy: -54.652 bonds (distance) P-C4' energy: -60.309 flat angles C4'-P-C4' energy: -71.730 flat angles P-C4'-P energy: -46.486 tors. eta vs tors. theta energy: -83.712 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1232.864310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.864310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.864310 (E_RNA) where: Base-Base interactions energy: -750.681 where: short stacking energy: -314.668 Base-Backbone interact. energy: 0.159 local terms energy: -329.342273 where: bonds (distance) C4'-P energy: -62.821 bonds (distance) P-C4' energy: -59.420 flat angles C4'-P-C4' energy: -71.247 flat angles P-C4'-P energy: -38.794 tors. eta vs tors. theta energy: -97.060 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1205.308194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.308194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.108194 (E_RNA) where: Base-Base interactions energy: -704.588 where: short stacking energy: -279.651 Base-Backbone interact. energy: -1.385 local terms energy: -303.135127 where: bonds (distance) C4'-P energy: -55.049 bonds (distance) P-C4' energy: -60.738 flat angles C4'-P-C4' energy: -58.523 flat angles P-C4'-P energy: -53.295 tors. eta vs tors. theta energy: -75.529 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1153.916611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.916611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.116611 (E_RNA) where: Base-Base interactions energy: -689.510 where: short stacking energy: -276.966 Base-Backbone interact. energy: -0.961 local terms energy: -263.645245 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -43.407 tors. eta vs tors. theta energy: -74.846 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1173.518507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.518507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.918507 (E_RNA) where: Base-Base interactions energy: -667.689 where: short stacking energy: -274.422 Base-Backbone interact. energy: -1.549 local terms energy: -311.679730 where: bonds (distance) C4'-P energy: -55.631 bonds (distance) P-C4' energy: -63.015 flat angles C4'-P-C4' energy: -65.970 flat angles P-C4'-P energy: -45.872 tors. eta vs tors. theta energy: -81.191 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1100.845292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.845292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.045292 (E_RNA) where: Base-Base interactions energy: -638.283 where: short stacking energy: -269.361 Base-Backbone interact. energy: -1.999 local terms energy: -269.763109 where: bonds (distance) C4'-P energy: -47.688 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -60.799 flat angles P-C4'-P energy: -43.087 tors. eta vs tors. theta energy: -69.058 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1086.329095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.329095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.129095 (E_RNA) where: Base-Base interactions energy: -613.054 where: short stacking energy: -256.323 Base-Backbone interact. energy: -1.298 local terms energy: -284.777249 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -64.000 flat angles C4'-P-C4' energy: -67.148 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -76.565 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -988.777326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.777326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.177326 (E_RNA) where: Base-Base interactions energy: -554.363 where: short stacking energy: -224.406 Base-Backbone interact. energy: -0.380 local terms energy: -241.434434 where: bonds (distance) C4'-P energy: -46.860 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -995.157856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.157856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.557856 (E_RNA) where: Base-Base interactions energy: -574.407 where: short stacking energy: -232.172 Base-Backbone interact. energy: -0.623 local terms energy: -218.527343 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -56.689 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1330.184797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.184797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.184797 (E_RNA) where: Base-Base interactions energy: -788.131 where: short stacking energy: -322.274 Base-Backbone interact. energy: -1.073 local terms energy: -342.980162 where: bonds (distance) C4'-P energy: -73.706 bonds (distance) P-C4' energy: -61.722 flat angles C4'-P-C4' energy: -72.850 flat angles P-C4'-P energy: -41.170 tors. eta vs tors. theta energy: -93.533 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1245.863002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.863002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.263002 (E_RNA) where: Base-Base interactions energy: -777.881 where: short stacking energy: -317.022 Base-Backbone interact. energy: -0.539 local terms energy: -310.842776 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -69.916 flat angles P-C4'-P energy: -45.959 tors. eta vs tors. theta energy: -95.347 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1254.270105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.270105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.870105 (E_RNA) where: Base-Base interactions energy: -746.185 where: short stacking energy: -308.659 Base-Backbone interact. energy: 0.099 local terms energy: -313.784239 where: bonds (distance) C4'-P energy: -66.001 bonds (distance) P-C4' energy: -54.043 flat angles C4'-P-C4' energy: -59.906 flat angles P-C4'-P energy: -49.755 tors. eta vs tors. theta energy: -84.079 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1228.650478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.650478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.450478 (E_RNA) where: Base-Base interactions energy: -732.566 where: short stacking energy: -294.153 Base-Backbone interact. energy: -1.578 local terms energy: -298.306820 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -62.349 flat angles C4'-P-C4' energy: -61.834 flat angles P-C4'-P energy: -44.436 tors. eta vs tors. theta energy: -83.027 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1176.448960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.448960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.248960 (E_RNA) where: Base-Base interactions energy: -707.070 where: short stacking energy: -287.191 Base-Backbone interact. energy: -1.127 local terms energy: -272.051099 where: bonds (distance) C4'-P energy: -55.230 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -50.944 tors. eta vs tors. theta energy: -73.280 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1151.395132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.395132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.595132 (E_RNA) where: Base-Base interactions energy: -660.647 where: short stacking energy: -275.334 Base-Backbone interact. energy: -2.484 local terms energy: -288.463977 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -59.144 flat angles C4'-P-C4' energy: -59.913 flat angles P-C4'-P energy: -40.667 tors. eta vs tors. theta energy: -83.515 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1101.893967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.893967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.893967 (E_RNA) where: Base-Base interactions energy: -643.829 where: short stacking energy: -244.836 Base-Backbone interact. energy: 1.606 local terms energy: -261.670217 where: bonds (distance) C4'-P energy: -52.876 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -56.546 flat angles P-C4'-P energy: -38.601 tors. eta vs tors. theta energy: -71.705 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1013.596178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.596178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.596178 (E_RNA) where: Base-Base interactions energy: -567.815 where: short stacking energy: -233.183 Base-Backbone interact. energy: 7.038 local terms energy: -263.819228 where: bonds (distance) C4'-P energy: -58.564 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -62.381 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -57.944 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1020.478302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.478302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.878302 (E_RNA) where: Base-Base interactions energy: -588.936 where: short stacking energy: -233.358 Base-Backbone interact. energy: -0.725 local terms energy: -247.217115 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -54.375 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -59.348 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1002.528366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.528366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.528366 (E_RNA) where: Base-Base interactions energy: -557.894 where: short stacking energy: -232.175 Base-Backbone interact. energy: -0.548 local terms energy: -246.086689 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -58.851 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -66.027 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1321.333460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.333460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.533460 (E_RNA) where: Base-Base interactions energy: -784.448 where: short stacking energy: -316.492 Base-Backbone interact. energy: -1.811 local terms energy: -335.274358 where: bonds (distance) C4'-P energy: -64.576 bonds (distance) P-C4' energy: -57.915 flat angles C4'-P-C4' energy: -69.009 flat angles P-C4'-P energy: -45.278 tors. eta vs tors. theta energy: -98.496 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1248.419279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.419279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.619279 (E_RNA) where: Base-Base interactions energy: -783.283 where: short stacking energy: -321.357 Base-Backbone interact. energy: -1.224 local terms energy: -309.112196 where: bonds (distance) C4'-P energy: -51.341 bonds (distance) P-C4' energy: -60.542 flat angles C4'-P-C4' energy: -61.174 flat angles P-C4'-P energy: -46.389 tors. eta vs tors. theta energy: -89.667 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1247.582360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.582360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.182360 (E_RNA) where: Base-Base interactions energy: -758.913 where: short stacking energy: -294.559 Base-Backbone interact. energy: -1.842 local terms energy: -292.427486 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -55.545 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -48.955 tors. eta vs tors. theta energy: -75.196 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1220.975497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.975497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.175497 (E_RNA) where: Base-Base interactions energy: -715.610 where: short stacking energy: -296.958 Base-Backbone interact. energy: -1.488 local terms energy: -304.077189 where: bonds (distance) C4'-P energy: -60.715 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -65.053 flat angles P-C4'-P energy: -43.311 tors. eta vs tors. theta energy: -80.856 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1152.963428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.963428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.363428 (E_RNA) where: Base-Base interactions energy: -674.900 where: short stacking energy: -280.562 Base-Backbone interact. energy: 0.608 local terms energy: -286.071797 where: bonds (distance) C4'-P energy: -55.987 bonds (distance) P-C4' energy: -56.945 flat angles C4'-P-C4' energy: -58.320 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -77.599 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1138.247602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.247602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.847602 (E_RNA) where: Base-Base interactions energy: -650.393 where: short stacking energy: -262.841 Base-Backbone interact. energy: -0.881 local terms energy: -292.574406 where: bonds (distance) C4'-P energy: -53.984 bonds (distance) P-C4' energy: -59.132 flat angles C4'-P-C4' energy: -60.824 flat angles P-C4'-P energy: -37.130 tors. eta vs tors. theta energy: -81.504 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1116.494392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.494392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.294392 (E_RNA) where: Base-Base interactions energy: -635.010 where: short stacking energy: -260.047 Base-Backbone interact. energy: -1.513 local terms energy: -283.771153 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -56.223 flat angles C4'-P-C4' energy: -62.903 flat angles P-C4'-P energy: -46.202 tors. eta vs tors. theta energy: -69.984 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1030.646370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.646370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.646370 (E_RNA) where: Base-Base interactions energy: -582.772 where: short stacking energy: -231.467 Base-Backbone interact. energy: 2.989 local terms energy: -261.863978 where: bonds (distance) C4'-P energy: -55.271 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -58.367 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -67.750 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1001.903451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.903451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.703451 (E_RNA) where: Base-Base interactions energy: -546.925 where: short stacking energy: -216.158 Base-Backbone interact. energy: -1.330 local terms energy: -257.448965 where: bonds (distance) C4'-P energy: -52.776 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -54.297 flat angles P-C4'-P energy: -42.361 tors. eta vs tors. theta energy: -64.601 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -972.060908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.060908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.260908 (E_RNA) where: Base-Base interactions energy: -556.864 where: short stacking energy: -219.508 Base-Backbone interact. energy: 0.367 local terms energy: -215.764016 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -52.114 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1328.915234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.915234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.515234 (E_RNA) where: Base-Base interactions energy: -796.572 where: short stacking energy: -328.734 Base-Backbone interact. energy: -0.241 local terms energy: -337.702222 where: bonds (distance) C4'-P energy: -59.648 bonds (distance) P-C4' energy: -64.699 flat angles C4'-P-C4' energy: -71.636 flat angles P-C4'-P energy: -51.690 tors. eta vs tors. theta energy: -90.029 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1273.077759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.077759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.277759 (E_RNA) where: Base-Base interactions energy: -740.517 where: short stacking energy: -298.699 Base-Backbone interact. energy: 0.288 local terms energy: -333.049062 where: bonds (distance) C4'-P energy: -68.102 bonds (distance) P-C4' energy: -63.710 flat angles C4'-P-C4' energy: -71.927 flat angles P-C4'-P energy: -47.214 tors. eta vs tors. theta energy: -82.096 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1212.294876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.294876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.494876 (E_RNA) where: Base-Base interactions energy: -744.981 where: short stacking energy: -315.392 Base-Backbone interact. energy: -2.326 local terms energy: -310.188194 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -61.681 flat angles C4'-P-C4' energy: -67.538 flat angles P-C4'-P energy: -42.381 tors. eta vs tors. theta energy: -90.648 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1230.186724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.186724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.786724 (E_RNA) where: Base-Base interactions energy: -728.601 where: short stacking energy: -315.463 Base-Backbone interact. energy: -4.086 local terms energy: -303.100003 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -62.503 flat angles C4'-P-C4' energy: -66.438 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -90.123 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1157.473422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.473422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.873422 (E_RNA) where: Base-Base interactions energy: -670.405 where: short stacking energy: -269.251 Base-Backbone interact. energy: -0.055 local terms energy: -285.413317 where: bonds (distance) C4'-P energy: -53.856 bonds (distance) P-C4' energy: -56.847 flat angles C4'-P-C4' energy: -60.428 flat angles P-C4'-P energy: -37.941 tors. eta vs tors. theta energy: -76.342 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1170.391532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.391532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.591532 (E_RNA) where: Base-Base interactions energy: -677.409 where: short stacking energy: -282.319 Base-Backbone interact. energy: -0.999 local terms energy: -292.183431 where: bonds (distance) C4'-P energy: -60.391 bonds (distance) P-C4' energy: -60.432 flat angles C4'-P-C4' energy: -64.875 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -73.436 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1132.679634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.679634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.879634 (E_RNA) where: Base-Base interactions energy: -661.461 where: short stacking energy: -262.552 Base-Backbone interact. energy: -0.756 local terms energy: -270.661868 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -51.763 flat angles C4'-P-C4' energy: -58.309 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -80.062 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1041.807586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.807586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.407586 (E_RNA) where: Base-Base interactions energy: -568.604 where: short stacking energy: -233.934 Base-Backbone interact. energy: -1.984 local terms energy: -276.819493 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -54.476 flat angles C4'-P-C4' energy: -58.935 flat angles P-C4'-P energy: -43.751 tors. eta vs tors. theta energy: -67.879 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1009.049548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.049548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.049548 (E_RNA) where: Base-Base interactions energy: -568.108 where: short stacking energy: -238.880 Base-Backbone interact. energy: -0.975 local terms energy: -241.966554 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -57.986 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -971.547684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.547684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.347684 (E_RNA) where: Base-Base interactions energy: -547.121 where: short stacking energy: -216.172 Base-Backbone interact. energy: -2.128 local terms energy: -226.098488 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -55.678 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -52.909 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1322.247680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.247680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.447680 (E_RNA) where: Base-Base interactions energy: -788.533 where: short stacking energy: -334.415 Base-Backbone interact. energy: -1.879 local terms energy: -332.035498 where: bonds (distance) C4'-P energy: -56.908 bonds (distance) P-C4' energy: -58.133 flat angles C4'-P-C4' energy: -71.720 flat angles P-C4'-P energy: -49.396 tors. eta vs tors. theta energy: -95.879 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1273.012150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.012150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.612150 (E_RNA) where: Base-Base interactions energy: -756.482 where: short stacking energy: -301.420 Base-Backbone interact. energy: -0.449 local terms energy: -321.680730 where: bonds (distance) C4'-P energy: -58.602 bonds (distance) P-C4' energy: -59.700 flat angles C4'-P-C4' energy: -71.010 flat angles P-C4'-P energy: -44.701 tors. eta vs tors. theta energy: -87.668 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1247.986466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.986466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.186466 (E_RNA) where: Base-Base interactions energy: -732.201 where: short stacking energy: -296.840 Base-Backbone interact. energy: -0.667 local terms energy: -315.318372 where: bonds (distance) C4'-P energy: -61.972 bonds (distance) P-C4' energy: -61.621 flat angles C4'-P-C4' energy: -66.323 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -85.839 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1213.683226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.683226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.883226 (E_RNA) where: Base-Base interactions energy: -755.516 where: short stacking energy: -306.843 Base-Backbone interact. energy: 0.947 local terms energy: -304.313663 where: bonds (distance) C4'-P energy: -53.298 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -64.021 flat angles P-C4'-P energy: -46.377 tors. eta vs tors. theta energy: -90.811 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1167.713180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.713180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.713180 (E_RNA) where: Base-Base interactions energy: -688.047 where: short stacking energy: -284.190 Base-Backbone interact. energy: 0.126 local terms energy: -281.791413 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -65.084 flat angles P-C4'-P energy: -44.000 tors. eta vs tors. theta energy: -80.568 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1107.963765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.963765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.563765 (E_RNA) where: Base-Base interactions energy: -624.982 where: short stacking energy: -254.599 Base-Backbone interact. energy: -2.149 local terms energy: -286.433153 where: bonds (distance) C4'-P energy: -51.478 bonds (distance) P-C4' energy: -63.207 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -43.413 tors. eta vs tors. theta energy: -73.793 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1107.426081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.426081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.626081 (E_RNA) where: Base-Base interactions energy: -643.365 where: short stacking energy: -245.502 Base-Backbone interact. energy: -4.016 local terms energy: -260.245120 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -57.853 flat angles C4'-P-C4' energy: -59.996 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -65.512 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1042.283835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.283835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.883835 (E_RNA) where: Base-Base interactions energy: -574.065 where: short stacking energy: -239.943 Base-Backbone interact. energy: -0.507 local terms energy: -273.311896 where: bonds (distance) C4'-P energy: -50.417 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -64.447 flat angles P-C4'-P energy: -41.266 tors. eta vs tors. theta energy: -63.840 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1028.138156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.138156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.138156 (E_RNA) where: Base-Base interactions energy: -571.876 where: short stacking energy: -230.715 Base-Backbone interact. energy: -0.040 local terms energy: -258.221524 where: bonds (distance) C4'-P energy: -57.413 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -65.052 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -56.706 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -982.908767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.908767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.908767 (E_RNA) where: Base-Base interactions energy: -574.108 where: short stacking energy: -240.378 Base-Backbone interact. energy: 0.090 local terms energy: -210.891229 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -55.319 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1314.288860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.288860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.688860 (E_RNA) where: Base-Base interactions energy: -792.393 where: short stacking energy: -317.762 Base-Backbone interact. energy: -1.851 local terms energy: -327.444236 where: bonds (distance) C4'-P energy: -67.362 bonds (distance) P-C4' energy: -58.957 flat angles C4'-P-C4' energy: -63.018 flat angles P-C4'-P energy: -49.743 tors. eta vs tors. theta energy: -88.364 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1278.231414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.231414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.231414 (E_RNA) where: Base-Base interactions energy: -758.905 where: short stacking energy: -311.967 Base-Backbone interact. energy: -0.455 local terms energy: -320.871799 where: bonds (distance) C4'-P energy: -57.609 bonds (distance) P-C4' energy: -56.925 flat angles C4'-P-C4' energy: -70.144 flat angles P-C4'-P energy: -45.978 tors. eta vs tors. theta energy: -90.216 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1279.036084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.036084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.836084 (E_RNA) where: Base-Base interactions energy: -766.086 where: short stacking energy: -300.188 Base-Backbone interact. energy: -1.354 local terms energy: -315.395890 where: bonds (distance) C4'-P energy: -64.290 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -74.455 flat angles P-C4'-P energy: -44.258 tors. eta vs tors. theta energy: -81.740 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1205.827366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.827366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.027366 (E_RNA) where: Base-Base interactions energy: -695.032 where: short stacking energy: -301.353 Base-Backbone interact. energy: -0.859 local terms energy: -310.136197 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -65.058 flat angles C4'-P-C4' energy: -62.415 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -87.572 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1171.316955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.316955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.116955 (E_RNA) where: Base-Base interactions energy: -727.726 where: short stacking energy: -301.103 Base-Backbone interact. energy: -0.299 local terms energy: -292.092072 where: bonds (distance) C4'-P energy: -56.956 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -63.456 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -88.930 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1151.107921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.107921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.507921 (E_RNA) where: Base-Base interactions energy: -654.517 where: short stacking energy: -268.099 Base-Backbone interact. energy: -2.939 local terms energy: -292.052287 where: bonds (distance) C4'-P energy: -51.218 bonds (distance) P-C4' energy: -59.613 flat angles C4'-P-C4' energy: -66.035 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -77.636 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1079.457264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.457264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.657264 (E_RNA) where: Base-Base interactions energy: -602.708 where: short stacking energy: -233.155 Base-Backbone interact. energy: -3.149 local terms energy: -273.800022 where: bonds (distance) C4'-P energy: -56.984 bonds (distance) P-C4' energy: -55.336 flat angles C4'-P-C4' energy: -58.105 flat angles P-C4'-P energy: -43.813 tors. eta vs tors. theta energy: -59.562 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1011.632787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.632787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.832787 (E_RNA) where: Base-Base interactions energy: -589.833 where: short stacking energy: -229.334 Base-Backbone interact. energy: 1.288 local terms energy: -223.287321 where: bonds (distance) C4'-P energy: -50.556 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -52.896 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1020.167388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.167388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.967388 (E_RNA) where: Base-Base interactions energy: -573.867 where: short stacking energy: -228.948 Base-Backbone interact. energy: -2.784 local terms energy: -247.316578 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -61.273 flat angles C4'-P-C4' energy: -57.241 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -57.471 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -996.652265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.652265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.452265 (E_RNA) where: Base-Base interactions energy: -571.152 where: short stacking energy: -208.679 Base-Backbone interact. energy: -1.081 local terms energy: -237.219612 where: bonds (distance) C4'-P energy: -53.139 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -56.513 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1307.313075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.313075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.713075 (E_RNA) where: Base-Base interactions energy: -773.410 where: short stacking energy: -310.701 Base-Backbone interact. energy: -4.343 local terms energy: -327.959765 where: bonds (distance) C4'-P energy: -56.996 bonds (distance) P-C4' energy: -59.815 flat angles C4'-P-C4' energy: -67.481 flat angles P-C4'-P energy: -52.415 tors. eta vs tors. theta energy: -91.253 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1273.454221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.454221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.654221 (E_RNA) where: Base-Base interactions energy: -748.945 where: short stacking energy: -316.735 Base-Backbone interact. energy: -1.449 local terms energy: -323.260075 where: bonds (distance) C4'-P energy: -58.585 bonds (distance) P-C4' energy: -55.733 flat angles C4'-P-C4' energy: -70.677 flat angles P-C4'-P energy: -48.212 tors. eta vs tors. theta energy: -90.052 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1254.947781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.947781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.747781 (E_RNA) where: Base-Base interactions energy: -748.171 where: short stacking energy: -291.390 Base-Backbone interact. energy: -3.134 local terms energy: -307.442426 where: bonds (distance) C4'-P energy: -56.883 bonds (distance) P-C4' energy: -61.977 flat angles C4'-P-C4' energy: -68.419 flat angles P-C4'-P energy: -42.052 tors. eta vs tors. theta energy: -78.112 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1229.411723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.411723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.611723 (E_RNA) where: Base-Base interactions energy: -724.824 where: short stacking energy: -305.300 Base-Backbone interact. energy: -2.043 local terms energy: -302.744086 where: bonds (distance) C4'-P energy: -55.310 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -57.237 flat angles P-C4'-P energy: -47.289 tors. eta vs tors. theta energy: -92.967 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1203.943946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.943946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.343946 (E_RNA) where: Base-Base interactions energy: -686.471 where: short stacking energy: -281.585 Base-Backbone interact. energy: -2.547 local terms energy: -313.325285 where: bonds (distance) C4'-P energy: -60.366 bonds (distance) P-C4' energy: -64.001 flat angles C4'-P-C4' energy: -67.161 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -81.259 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1175.153850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.153850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.753850 (E_RNA) where: Base-Base interactions energy: -733.262 where: short stacking energy: -307.272 Base-Backbone interact. energy: -0.109 local terms energy: -292.382038 where: bonds (distance) C4'-P energy: -53.124 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -60.343 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -94.709 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1106.085738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.085738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.685738 (E_RNA) where: Base-Base interactions energy: -646.995 where: short stacking energy: -272.056 Base-Backbone interact. energy: 0.571 local terms energy: -265.261980 where: bonds (distance) C4'-P energy: -48.751 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -43.520 tors. eta vs tors. theta energy: -68.780 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1040.723824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.723824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.523824 (E_RNA) where: Base-Base interactions energy: -592.290 where: short stacking energy: -234.524 Base-Backbone interact. energy: 0.947 local terms energy: -253.181058 where: bonds (distance) C4'-P energy: -55.147 bonds (distance) P-C4' energy: -54.112 flat angles C4'-P-C4' energy: -59.958 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -58.590 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1032.252511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.252511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.452511 (E_RNA) where: Base-Base interactions energy: -569.868 where: short stacking energy: -215.233 Base-Backbone interact. energy: -0.754 local terms energy: -261.830463 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -60.039 flat angles C4'-P-C4' energy: -61.913 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -57.325 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1011.975950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.975950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.575950 (E_RNA) where: Base-Base interactions energy: -586.762 where: short stacking energy: -229.741 Base-Backbone interact. energy: -1.340 local terms energy: -238.474306 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -40.541 tors. eta vs tors. theta energy: -60.823 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1308.562198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.562198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.962198 (E_RNA) where: Base-Base interactions energy: -781.437 where: short stacking energy: -322.919 Base-Backbone interact. energy: -0.620 local terms energy: -324.904550 where: bonds (distance) C4'-P energy: -56.737 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -75.825 flat angles P-C4'-P energy: -49.165 tors. eta vs tors. theta energy: -89.066 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1282.621949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.621949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.621949 (E_RNA) where: Base-Base interactions energy: -763.140 where: short stacking energy: -310.824 Base-Backbone interact. energy: -0.714 local terms energy: -320.767439 where: bonds (distance) C4'-P energy: -60.154 bonds (distance) P-C4' energy: -59.882 flat angles C4'-P-C4' energy: -67.276 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -94.419 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1247.121766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.121766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.321766 (E_RNA) where: Base-Base interactions energy: -753.143 where: short stacking energy: -291.864 Base-Backbone interact. energy: -1.589 local terms energy: -292.589218 where: bonds (distance) C4'-P energy: -54.431 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -59.977 flat angles P-C4'-P energy: -47.588 tors. eta vs tors. theta energy: -82.323 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1236.431647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.431647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.431647 (E_RNA) where: Base-Base interactions energy: -725.652 where: short stacking energy: -294.307 Base-Backbone interact. energy: -1.261 local terms energy: -311.518165 where: bonds (distance) C4'-P energy: -59.214 bonds (distance) P-C4' energy: -58.829 flat angles C4'-P-C4' energy: -62.454 flat angles P-C4'-P energy: -45.085 tors. eta vs tors. theta energy: -85.935 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1161.881137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.881137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.081137 (E_RNA) where: Base-Base interactions energy: -668.505 where: short stacking energy: -275.712 Base-Backbone interact. energy: -0.647 local terms energy: -292.929409 where: bonds (distance) C4'-P energy: -52.172 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -66.982 flat angles P-C4'-P energy: -46.823 tors. eta vs tors. theta energy: -73.293 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1132.265944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.265944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.265944 (E_RNA) where: Base-Base interactions energy: -650.789 where: short stacking energy: -249.124 Base-Backbone interact. energy: -1.993 local terms energy: -281.483475 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -54.744 flat angles C4'-P-C4' energy: -60.542 flat angles P-C4'-P energy: -44.475 tors. eta vs tors. theta energy: -71.918 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1088.463060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.463060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.063060 (E_RNA) where: Base-Base interactions energy: -675.591 where: short stacking energy: -265.050 Base-Backbone interact. energy: -1.436 local terms energy: -253.036080 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -76.186 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1034.775581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.775581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.175581 (E_RNA) where: Base-Base interactions energy: -572.728 where: short stacking energy: -238.498 Base-Backbone interact. energy: -1.041 local terms energy: -259.406516 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -65.333 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1028.040798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.040798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.040798 (E_RNA) where: Base-Base interactions energy: -567.959 where: short stacking energy: -230.971 Base-Backbone interact. energy: -2.166 local terms energy: -259.916155 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -61.271 flat angles P-C4'-P energy: -45.247 tors. eta vs tors. theta energy: -54.621 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1020.201248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.201248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.801248 (E_RNA) where: Base-Base interactions energy: -579.799 where: short stacking energy: -235.893 Base-Backbone interact. energy: -0.455 local terms energy: -245.547762 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -74.470 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1337.924352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.924352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.324352 (E_RNA) where: Base-Base interactions energy: -803.114 where: short stacking energy: -329.543 Base-Backbone interact. energy: -1.545 local terms energy: -331.665725 where: bonds (distance) C4'-P energy: -59.716 bonds (distance) P-C4' energy: -64.852 flat angles C4'-P-C4' energy: -71.637 flat angles P-C4'-P energy: -48.512 tors. eta vs tors. theta energy: -86.948 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1264.466685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.466685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.866685 (E_RNA) where: Base-Base interactions energy: -720.822 where: short stacking energy: -292.812 Base-Backbone interact. energy: -2.617 local terms energy: -348.427390 where: bonds (distance) C4'-P energy: -64.166 bonds (distance) P-C4' energy: -70.987 flat angles C4'-P-C4' energy: -68.126 flat angles P-C4'-P energy: -55.430 tors. eta vs tors. theta energy: -89.719 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1249.488755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.488755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.888755 (E_RNA) where: Base-Base interactions energy: -730.111 where: short stacking energy: -294.620 Base-Backbone interact. energy: -0.247 local terms energy: -317.530437 where: bonds (distance) C4'-P energy: -51.891 bonds (distance) P-C4' energy: -64.813 flat angles C4'-P-C4' energy: -71.067 flat angles P-C4'-P energy: -45.949 tors. eta vs tors. theta energy: -83.811 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1218.801255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.801255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.001255 (E_RNA) where: Base-Base interactions energy: -712.791 where: short stacking energy: -283.498 Base-Backbone interact. energy: -0.973 local terms energy: -305.236674 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -57.843 flat angles C4'-P-C4' energy: -65.476 flat angles P-C4'-P energy: -50.847 tors. eta vs tors. theta energy: -82.746 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1149.301818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.301818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.501818 (E_RNA) where: Base-Base interactions energy: -643.677 where: short stacking energy: -270.937 Base-Backbone interact. energy: 0.437 local terms energy: -306.261686 where: bonds (distance) C4'-P energy: -67.197 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -67.100 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -77.454 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1125.514839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.514839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.914839 (E_RNA) where: Base-Base interactions energy: -652.508 where: short stacking energy: -260.236 Base-Backbone interact. energy: 0.680 local terms energy: -272.086675 where: bonds (distance) C4'-P energy: -57.801 bonds (distance) P-C4' energy: -56.343 flat angles C4'-P-C4' energy: -59.426 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -57.771 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1099.423449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.423449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.223449 (E_RNA) where: Base-Base interactions energy: -668.615 where: short stacking energy: -260.579 Base-Backbone interact. energy: 2.504 local terms energy: -282.112724 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -57.482 flat angles P-C4'-P energy: -37.149 tors. eta vs tors. theta energy: -90.793 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1036.242159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.242159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.042159 (E_RNA) where: Base-Base interactions energy: -574.539 where: short stacking energy: -225.772 Base-Backbone interact. energy: -2.141 local terms energy: -263.362605 where: bonds (distance) C4'-P energy: -55.413 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -47.960 tors. eta vs tors. theta energy: -58.282 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -997.192269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.192269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.592269 (E_RNA) where: Base-Base interactions energy: -578.961 where: short stacking energy: -230.061 Base-Backbone interact. energy: -1.031 local terms energy: -224.600055 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -65.099 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -976.279615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.279615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.079615 (E_RNA) where: Base-Base interactions energy: -546.939 where: short stacking energy: -211.218 Base-Backbone interact. energy: -0.819 local terms energy: -232.321780 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -58.697 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1324.134549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.134549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.134549 (E_RNA) where: Base-Base interactions energy: -810.335 where: short stacking energy: -310.666 Base-Backbone interact. energy: -1.513 local terms energy: -314.286471 where: bonds (distance) C4'-P energy: -60.318 bonds (distance) P-C4' energy: -63.090 flat angles C4'-P-C4' energy: -64.931 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -83.688 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1270.871348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.871348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.271348 (E_RNA) where: Base-Base interactions energy: -754.697 where: short stacking energy: -295.452 Base-Backbone interact. energy: -2.120 local terms energy: -312.453422 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -62.433 flat angles C4'-P-C4' energy: -67.794 flat angles P-C4'-P energy: -46.136 tors. eta vs tors. theta energy: -83.769 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1239.175189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.175189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.175189 (E_RNA) where: Base-Base interactions energy: -728.102 where: short stacking energy: -287.204 Base-Backbone interact. energy: -2.013 local terms energy: -311.060339 where: bonds (distance) C4'-P energy: -53.660 bonds (distance) P-C4' energy: -66.773 flat angles C4'-P-C4' energy: -66.030 flat angles P-C4'-P energy: -43.271 tors. eta vs tors. theta energy: -81.327 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1224.858509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.858509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.658509 (E_RNA) where: Base-Base interactions energy: -726.268 where: short stacking energy: -315.007 Base-Backbone interact. energy: -0.873 local terms energy: -301.517829 where: bonds (distance) C4'-P energy: -63.388 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -67.339 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -81.181 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1170.402141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.402141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.802141 (E_RNA) where: Base-Base interactions energy: -658.034 where: short stacking energy: -281.350 Base-Backbone interact. energy: -0.758 local terms energy: -319.009379 where: bonds (distance) C4'-P energy: -59.868 bonds (distance) P-C4' energy: -58.400 flat angles C4'-P-C4' energy: -68.995 flat angles P-C4'-P energy: -46.324 tors. eta vs tors. theta energy: -85.422 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1147.100888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.100888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.100888 (E_RNA) where: Base-Base interactions energy: -656.248 where: short stacking energy: -268.325 Base-Backbone interact. energy: -1.373 local terms energy: -291.480373 where: bonds (distance) C4'-P energy: -65.000 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -65.023 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -73.761 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1110.407194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.407194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.007194 (E_RNA) where: Base-Base interactions energy: -671.034 where: short stacking energy: -249.580 Base-Backbone interact. energy: 0.747 local terms energy: -281.720547 where: bonds (distance) C4'-P energy: -50.664 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -62.052 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -74.161 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1072.283369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.283369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.283369 (E_RNA) where: Base-Base interactions energy: -620.011 where: short stacking energy: -239.823 Base-Backbone interact. energy: -0.772 local terms energy: -253.500527 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -53.993 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -63.908 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1053.372715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.372715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.772715 (E_RNA) where: Base-Base interactions energy: -601.831 where: short stacking energy: -247.416 Base-Backbone interact. energy: 0.684 local terms energy: -259.625827 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -56.396 flat angles P-C4'-P energy: -39.119 tors. eta vs tors. theta energy: -76.135 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -993.938802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.938802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.938802 (E_RNA) where: Base-Base interactions energy: -565.760 where: short stacking energy: -218.304 Base-Backbone interact. energy: -0.038 local terms energy: -230.140228 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -58.040 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -56.537 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1318.200595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.200595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.600595 (E_RNA) where: Base-Base interactions energy: -801.733 where: short stacking energy: -329.293 Base-Backbone interact. energy: -1.206 local terms energy: -313.661253 where: bonds (distance) C4'-P energy: -61.567 bonds (distance) P-C4' energy: -57.916 flat angles C4'-P-C4' energy: -67.235 flat angles P-C4'-P energy: -42.760 tors. eta vs tors. theta energy: -84.182 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1262.541575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.541575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.341575 (E_RNA) where: Base-Base interactions energy: -757.165 where: short stacking energy: -305.279 Base-Backbone interact. energy: -3.285 local terms energy: -305.891714 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -70.082 flat angles P-C4'-P energy: -46.567 tors. eta vs tors. theta energy: -88.235 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1241.857220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.857220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.057220 (E_RNA) where: Base-Base interactions energy: -754.307 where: short stacking energy: -293.978 Base-Backbone interact. energy: -0.131 local terms energy: -287.618772 where: bonds (distance) C4'-P energy: -56.861 bonds (distance) P-C4' energy: -57.480 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -41.895 tors. eta vs tors. theta energy: -77.624 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1213.969097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.969097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.169097 (E_RNA) where: Base-Base interactions energy: -719.546 where: short stacking energy: -295.586 Base-Backbone interact. energy: -0.600 local terms energy: -294.022337 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -59.133 flat angles P-C4'-P energy: -43.832 tors. eta vs tors. theta energy: -88.795 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1178.667791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.667791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.867791 (E_RNA) where: Base-Base interactions energy: -669.461 where: short stacking energy: -272.297 Base-Backbone interact. energy: -2.836 local terms energy: -306.571117 where: bonds (distance) C4'-P energy: -54.110 bonds (distance) P-C4' energy: -55.935 flat angles C4'-P-C4' energy: -64.910 flat angles P-C4'-P energy: -48.694 tors. eta vs tors. theta energy: -82.922 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1149.995562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.995562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.395562 (E_RNA) where: Base-Base interactions energy: -677.764 where: short stacking energy: -280.939 Base-Backbone interact. energy: -0.018 local terms energy: -270.613251 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -53.050 flat angles C4'-P-C4' energy: -62.949 flat angles P-C4'-P energy: -41.587 tors. eta vs tors. theta energy: -77.414 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1107.113268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.113268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.513268 (E_RNA) where: Base-Base interactions energy: -680.458 where: short stacking energy: -273.492 Base-Backbone interact. energy: -1.317 local terms energy: -268.738650 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -60.245 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -78.358 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1080.169000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.169000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.569000 (E_RNA) where: Base-Base interactions energy: -606.476 where: short stacking energy: -257.248 Base-Backbone interact. energy: 0.792 local terms energy: -272.884440 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -59.899 flat angles C4'-P-C4' energy: -65.777 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -64.339 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1010.693394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.693394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.093394 (E_RNA) where: Base-Base interactions energy: -564.737 where: short stacking energy: -236.952 Base-Backbone interact. energy: 0.840 local terms energy: -254.196452 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -69.062 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -985.254458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.254458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.254458 (E_RNA) where: Base-Base interactions energy: -562.548 where: short stacking energy: -214.179 Base-Backbone interact. energy: -2.302 local terms energy: -231.405242 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1294.615635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.615635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.015635 (E_RNA) where: Base-Base interactions energy: -778.340 where: short stacking energy: -306.802 Base-Backbone interact. energy: -2.659 local terms energy: -312.016825 where: bonds (distance) C4'-P energy: -58.810 bonds (distance) P-C4' energy: -63.628 flat angles C4'-P-C4' energy: -72.350 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -77.650 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1271.688620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.688620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.688620 (E_RNA) where: Base-Base interactions energy: -761.579 where: short stacking energy: -306.475 Base-Backbone interact. energy: 1.420 local terms energy: -313.529746 where: bonds (distance) C4'-P energy: -57.394 bonds (distance) P-C4' energy: -58.350 flat angles C4'-P-C4' energy: -69.913 flat angles P-C4'-P energy: -44.891 tors. eta vs tors. theta energy: -82.982 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1241.174443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.174443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.174443 (E_RNA) where: Base-Base interactions energy: -723.729 where: short stacking energy: -284.619 Base-Backbone interact. energy: -3.736 local terms energy: -315.709651 where: bonds (distance) C4'-P energy: -55.068 bonds (distance) P-C4' energy: -62.089 flat angles C4'-P-C4' energy: -65.108 flat angles P-C4'-P energy: -47.448 tors. eta vs tors. theta energy: -85.996 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1223.442154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.442154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.442154 (E_RNA) where: Base-Base interactions energy: -723.876 where: short stacking energy: -306.735 Base-Backbone interact. energy: 0.392 local terms energy: -301.958356 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -55.601 flat angles C4'-P-C4' energy: -66.969 flat angles P-C4'-P energy: -42.905 tors. eta vs tors. theta energy: -85.583 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1118.665653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.665653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.065653 (E_RNA) where: Base-Base interactions energy: -640.263 where: short stacking energy: -241.058 Base-Backbone interact. energy: -0.220 local terms energy: -276.581868 where: bonds (distance) C4'-P energy: -58.836 bonds (distance) P-C4' energy: -51.555 flat angles C4'-P-C4' energy: -63.745 flat angles P-C4'-P energy: -43.760 tors. eta vs tors. theta energy: -58.685 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1149.426324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.426324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.626324 (E_RNA) where: Base-Base interactions energy: -665.657 where: short stacking energy: -276.591 Base-Backbone interact. energy: -1.206 local terms energy: -282.763236 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -63.014 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -83.218 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1106.215170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.215170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.815170 (E_RNA) where: Base-Base interactions energy: -673.542 where: short stacking energy: -276.988 Base-Backbone interact. energy: 0.429 local terms energy: -283.702167 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -54.856 flat angles C4'-P-C4' energy: -65.023 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -80.751 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1066.175872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.175872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.175872 (E_RNA) where: Base-Base interactions energy: -600.378 where: short stacking energy: -244.204 Base-Backbone interact. energy: -0.443 local terms energy: -267.354116 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -55.801 flat angles C4'-P-C4' energy: -53.353 flat angles P-C4'-P energy: -40.407 tors. eta vs tors. theta energy: -68.520 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1002.065449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.065449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.065449 (E_RNA) where: Base-Base interactions energy: -546.815 where: short stacking energy: -224.434 Base-Backbone interact. energy: 0.817 local terms energy: -267.067488 where: bonds (distance) C4'-P energy: -50.972 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -43.545 tors. eta vs tors. theta energy: -61.958 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -969.692231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.692231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.292231 (E_RNA) where: Base-Base interactions energy: -546.040 where: short stacking energy: -220.036 Base-Backbone interact. energy: -0.172 local terms energy: -229.080515 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -52.955 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1308.290902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.290902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.290902 (E_RNA) where: Base-Base interactions energy: -797.503 where: short stacking energy: -311.781 Base-Backbone interact. energy: -2.633 local terms energy: -310.154303 where: bonds (distance) C4'-P energy: -63.267 bonds (distance) P-C4' energy: -55.767 flat angles C4'-P-C4' energy: -65.578 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -83.253 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1266.763237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.763237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.163237 (E_RNA) where: Base-Base interactions energy: -749.050 where: short stacking energy: -296.528 Base-Backbone interact. energy: -2.443 local terms energy: -322.669672 where: bonds (distance) C4'-P energy: -61.826 bonds (distance) P-C4' energy: -64.632 flat angles C4'-P-C4' energy: -68.729 flat angles P-C4'-P energy: -48.081 tors. eta vs tors. theta energy: -79.402 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1234.613110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.613110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.413110 (E_RNA) where: Base-Base interactions energy: -724.746 where: short stacking energy: -291.283 Base-Backbone interact. energy: -1.145 local terms energy: -312.521987 where: bonds (distance) C4'-P energy: -60.331 bonds (distance) P-C4' energy: -63.951 flat angles C4'-P-C4' energy: -69.562 flat angles P-C4'-P energy: -45.079 tors. eta vs tors. theta energy: -73.600 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1213.080787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.080787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.280787 (E_RNA) where: Base-Base interactions energy: -704.106 where: short stacking energy: -277.101 Base-Backbone interact. energy: -0.853 local terms energy: -317.321250 where: bonds (distance) C4'-P energy: -65.416 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -67.122 flat angles P-C4'-P energy: -50.499 tors. eta vs tors. theta energy: -78.497 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1162.857239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.857239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.857239 (E_RNA) where: Base-Base interactions energy: -665.709 where: short stacking energy: -273.389 Base-Backbone interact. energy: -2.450 local terms energy: -296.698637 where: bonds (distance) C4'-P energy: -56.040 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -64.732 flat angles P-C4'-P energy: -44.762 tors. eta vs tors. theta energy: -76.574 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1151.273685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.273685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.673685 (E_RNA) where: Base-Base interactions energy: -653.757 where: short stacking energy: -275.177 Base-Backbone interact. energy: 0.614 local terms energy: -296.531398 where: bonds (distance) C4'-P energy: -52.350 bonds (distance) P-C4' energy: -59.640 flat angles C4'-P-C4' energy: -65.922 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -80.281 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1103.545161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.545161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.745161 (E_RNA) where: Base-Base interactions energy: -633.627 where: short stacking energy: -251.320 Base-Backbone interact. energy: -0.687 local terms energy: -269.431587 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -60.091 flat angles C4'-P-C4' energy: -55.241 flat angles P-C4'-P energy: -41.647 tors. eta vs tors. theta energy: -69.775 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1063.991993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.991993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.391993 (E_RNA) where: Base-Base interactions energy: -657.948 where: short stacking energy: -254.622 Base-Backbone interact. energy: -0.743 local terms energy: -248.701345 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -52.646 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -70.911 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1033.143205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.143205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.943205 (E_RNA) where: Base-Base interactions energy: -589.299 where: short stacking energy: -248.840 Base-Backbone interact. energy: 1.357 local terms energy: -249.000629 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -54.172 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -68.070 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -968.138166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.138166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.138166 (E_RNA) where: Base-Base interactions energy: -550.457 where: short stacking energy: -214.375 Base-Backbone interact. energy: 1.172 local terms energy: -220.853372 where: bonds (distance) C4'-P energy: -50.169 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1308.496425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.496425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.696425 (E_RNA) where: Base-Base interactions energy: -779.526 where: short stacking energy: -307.369 Base-Backbone interact. energy: 1.364 local terms energy: -330.534884 where: bonds (distance) C4'-P energy: -62.615 bonds (distance) P-C4' energy: -63.598 flat angles C4'-P-C4' energy: -71.156 flat angles P-C4'-P energy: -47.994 tors. eta vs tors. theta energy: -85.171 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1264.213095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.213095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.813095 (E_RNA) where: Base-Base interactions energy: -759.186 where: short stacking energy: -302.661 Base-Backbone interact. energy: -3.343 local terms energy: -307.284356 where: bonds (distance) C4'-P energy: -63.802 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -58.883 flat angles P-C4'-P energy: -51.391 tors. eta vs tors. theta energy: -84.448 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1239.600614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.600614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.000614 (E_RNA) where: Base-Base interactions energy: -728.770 where: short stacking energy: -282.515 Base-Backbone interact. energy: 0.062 local terms energy: -309.292461 where: bonds (distance) C4'-P energy: -54.632 bonds (distance) P-C4' energy: -65.401 flat angles C4'-P-C4' energy: -66.940 flat angles P-C4'-P energy: -46.993 tors. eta vs tors. theta energy: -75.326 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1160.009385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.009385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.209385 (E_RNA) where: Base-Base interactions energy: -669.340 where: short stacking energy: -265.453 Base-Backbone interact. energy: -0.351 local terms energy: -290.518756 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -54.846 flat angles C4'-P-C4' energy: -65.115 flat angles P-C4'-P energy: -49.524 tors. eta vs tors. theta energy: -72.474 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1171.214416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.214416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.414416 (E_RNA) where: Base-Base interactions energy: -700.401 where: short stacking energy: -263.321 Base-Backbone interact. energy: -2.279 local terms energy: -268.734287 where: bonds (distance) C4'-P energy: -51.469 bonds (distance) P-C4' energy: -55.637 flat angles C4'-P-C4' energy: -58.838 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -67.645 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1148.000241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.000241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.000241 (E_RNA) where: Base-Base interactions energy: -667.243 where: short stacking energy: -288.627 Base-Backbone interact. energy: -0.106 local terms energy: -282.651717 where: bonds (distance) C4'-P energy: -66.162 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -61.787 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -68.787 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1086.340517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.340517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.740517 (E_RNA) where: Base-Base interactions energy: -633.772 where: short stacking energy: -248.271 Base-Backbone interact. energy: -0.481 local terms energy: -259.488014 where: bonds (distance) C4'-P energy: -57.999 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -53.957 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -66.669 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1023.554750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.554750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.954750 (E_RNA) where: Base-Base interactions energy: -596.550 where: short stacking energy: -246.576 Base-Backbone interact. energy: 4.441 local terms energy: -238.845421 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -54.173 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -63.447 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -987.799032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.799032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.799032 (E_RNA) where: Base-Base interactions energy: -578.030 where: short stacking energy: -233.081 Base-Backbone interact. energy: -1.367 local terms energy: -255.401751 where: bonds (distance) C4'-P energy: -54.071 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -37.393 tors. eta vs tors. theta energy: -62.263 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -966.110443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.110443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.310443 (E_RNA) where: Base-Base interactions energy: -553.781 where: short stacking energy: -216.351 Base-Backbone interact. energy: -0.474 local terms energy: -221.055729 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -52.665 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1304.005075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.005075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.205075 (E_RNA) where: Base-Base interactions energy: -795.160 where: short stacking energy: -293.958 Base-Backbone interact. energy: -2.216 local terms energy: -306.828857 where: bonds (distance) C4'-P energy: -65.301 bonds (distance) P-C4' energy: -60.947 flat angles C4'-P-C4' energy: -57.987 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -82.424 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1287.909368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.909368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.109368 (E_RNA) where: Base-Base interactions energy: -778.413 where: short stacking energy: -309.227 Base-Backbone interact. energy: 0.357 local terms energy: -310.053338 where: bonds (distance) C4'-P energy: -53.694 bonds (distance) P-C4' energy: -55.777 flat angles C4'-P-C4' energy: -63.749 flat angles P-C4'-P energy: -53.585 tors. eta vs tors. theta energy: -83.248 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1238.787661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.787661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.787661 (E_RNA) where: Base-Base interactions energy: -747.167 where: short stacking energy: -312.119 Base-Backbone interact. energy: -1.577 local terms energy: -292.044289 where: bonds (distance) C4'-P energy: -52.271 bonds (distance) P-C4' energy: -60.905 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -81.214 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1202.618728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.618728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.018728 (E_RNA) where: Base-Base interactions energy: -689.336 where: short stacking energy: -292.999 Base-Backbone interact. energy: -2.242 local terms energy: -309.440611 where: bonds (distance) C4'-P energy: -62.080 bonds (distance) P-C4' energy: -58.372 flat angles C4'-P-C4' energy: -71.891 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -77.682 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1147.562944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.562944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.762944 (E_RNA) where: Base-Base interactions energy: -670.159 where: short stacking energy: -266.199 Base-Backbone interact. energy: 2.245 local terms energy: -279.849422 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -62.665 flat angles C4'-P-C4' energy: -56.656 flat angles P-C4'-P energy: -42.222 tors. eta vs tors. theta energy: -71.039 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1124.071286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.071286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.271286 (E_RNA) where: Base-Base interactions energy: -642.050 where: short stacking energy: -257.907 Base-Backbone interact. energy: 1.267 local terms energy: -283.487599 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -69.907 flat angles P-C4'-P energy: -41.730 tors. eta vs tors. theta energy: -79.783 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1048.658245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.658245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.258245 (E_RNA) where: Base-Base interactions energy: -592.027 where: short stacking energy: -241.210 Base-Backbone interact. energy: -0.353 local terms energy: -261.877756 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -59.285 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -63.243 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1038.687794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.687794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.487794 (E_RNA) where: Base-Base interactions energy: -608.988 where: short stacking energy: -240.137 Base-Backbone interact. energy: -1.314 local terms energy: -232.185584 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -64.536 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1003.098427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.098427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.098427 (E_RNA) where: Base-Base interactions energy: -554.505 where: short stacking energy: -211.514 Base-Backbone interact. energy: -1.736 local terms energy: -248.857311 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -52.438 flat angles C4'-P-C4' energy: -56.230 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -945.484624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.484624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.684624 (E_RNA) where: Base-Base interactions energy: -541.522 where: short stacking energy: -230.798 Base-Backbone interact. energy: -0.840 local terms energy: -248.322181 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -57.402 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -64.360 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1305.427566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.427566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.827566 (E_RNA) where: Base-Base interactions energy: -778.699 where: short stacking energy: -309.036 Base-Backbone interact. energy: -2.084 local terms energy: -323.044286 where: bonds (distance) C4'-P energy: -53.813 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -75.735 flat angles P-C4'-P energy: -51.687 tors. eta vs tors. theta energy: -84.526 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1253.448947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.448947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.648947 (E_RNA) where: Base-Base interactions energy: -744.722 where: short stacking energy: -311.022 Base-Backbone interact. energy: -1.803 local terms energy: -307.123530 where: bonds (distance) C4'-P energy: -61.759 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -65.907 flat angles P-C4'-P energy: -44.146 tors. eta vs tors. theta energy: -85.969 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1245.849413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.849413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.049413 (E_RNA) where: Base-Base interactions energy: -741.629 where: short stacking energy: -295.344 Base-Backbone interact. energy: -1.141 local terms energy: -312.278864 where: bonds (distance) C4'-P energy: -58.578 bonds (distance) P-C4' energy: -57.051 flat angles C4'-P-C4' energy: -66.104 flat angles P-C4'-P energy: -45.804 tors. eta vs tors. theta energy: -84.742 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1178.406480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.406480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.206480 (E_RNA) where: Base-Base interactions energy: -691.655 where: short stacking energy: -293.742 Base-Backbone interact. energy: -1.195 local terms energy: -289.356598 where: bonds (distance) C4'-P energy: -61.166 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -65.004 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -74.596 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1164.921126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.921126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.521126 (E_RNA) where: Base-Base interactions energy: -701.657 where: short stacking energy: -285.033 Base-Backbone interact. energy: -1.348 local terms energy: -267.516646 where: bonds (distance) C4'-P energy: -55.587 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -48.335 tors. eta vs tors. theta energy: -75.586 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1150.692952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.692952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.692952 (E_RNA) where: Base-Base interactions energy: -667.346 where: short stacking energy: -258.221 Base-Backbone interact. energy: 3.979 local terms energy: -289.326329 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -57.271 flat angles C4'-P-C4' energy: -59.555 flat angles P-C4'-P energy: -53.831 tors. eta vs tors. theta energy: -70.525 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1095.821327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.821327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.421327 (E_RNA) where: Base-Base interactions energy: -637.764 where: short stacking energy: -262.905 Base-Backbone interact. energy: -1.185 local terms energy: -262.472307 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -63.009 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1043.214213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.214213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.014213 (E_RNA) where: Base-Base interactions energy: -572.648 where: short stacking energy: -224.853 Base-Backbone interact. energy: -1.791 local terms energy: -272.575079 where: bonds (distance) C4'-P energy: -53.882 bonds (distance) P-C4' energy: -59.759 flat angles C4'-P-C4' energy: -57.537 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -60.234 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1030.685330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.685330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.885330 (E_RNA) where: Base-Base interactions energy: -574.652 where: short stacking energy: -232.056 Base-Backbone interact. energy: -0.912 local terms energy: -255.320780 where: bonds (distance) C4'-P energy: -53.384 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -56.412 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -66.963 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -908.519011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.519011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.919011 (E_RNA) where: Base-Base interactions energy: -523.624 where: short stacking energy: -207.560 Base-Backbone interact. energy: 2.573 local terms energy: -230.867789 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -54.529 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1264.747332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.747332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.947332 (E_RNA) where: Base-Base interactions energy: -735.975 where: short stacking energy: -306.105 Base-Backbone interact. energy: -0.680 local terms energy: -328.291947 where: bonds (distance) C4'-P energy: -58.441 bonds (distance) P-C4' energy: -67.504 flat angles C4'-P-C4' energy: -65.575 flat angles P-C4'-P energy: -58.086 tors. eta vs tors. theta energy: -78.687 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1292.057767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.057767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.857767 (E_RNA) where: Base-Base interactions energy: -786.577 where: short stacking energy: -300.355 Base-Backbone interact. energy: -1.397 local terms energy: -307.883918 where: bonds (distance) C4'-P energy: -67.088 bonds (distance) P-C4' energy: -61.893 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -43.798 tors. eta vs tors. theta energy: -79.357 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1253.216303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.216303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.216303 (E_RNA) where: Base-Base interactions energy: -738.954 where: short stacking energy: -289.830 Base-Backbone interact. energy: -1.586 local terms energy: -314.676520 where: bonds (distance) C4'-P energy: -55.847 bonds (distance) P-C4' energy: -64.404 flat angles C4'-P-C4' energy: -68.428 flat angles P-C4'-P energy: -44.582 tors. eta vs tors. theta energy: -81.417 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1159.049880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.049880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.249880 (E_RNA) where: Base-Base interactions energy: -658.162 where: short stacking energy: -285.021 Base-Backbone interact. energy: -1.375 local terms energy: -299.713114 where: bonds (distance) C4'-P energy: -56.706 bonds (distance) P-C4' energy: -59.352 flat angles C4'-P-C4' energy: -64.417 flat angles P-C4'-P energy: -40.493 tors. eta vs tors. theta energy: -78.746 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1190.002056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.002056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.202056 (E_RNA) where: Base-Base interactions energy: -714.242 where: short stacking energy: -288.708 Base-Backbone interact. energy: -2.139 local terms energy: -282.821291 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -57.626 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -85.635 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1171.400207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.400207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.600207 (E_RNA) where: Base-Base interactions energy: -675.381 where: short stacking energy: -260.995 Base-Backbone interact. energy: -2.512 local terms energy: -293.707204 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -59.031 flat angles C4'-P-C4' energy: -60.992 flat angles P-C4'-P energy: -51.441 tors. eta vs tors. theta energy: -73.487 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1056.267453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.267453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.467453 (E_RNA) where: Base-Base interactions energy: -595.621 where: short stacking energy: -237.169 Base-Backbone interact. energy: -1.314 local terms energy: -259.532534 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -55.991 flat angles P-C4'-P energy: -39.316 tors. eta vs tors. theta energy: -61.970 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1098.764835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.764835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.964835 (E_RNA) where: Base-Base interactions energy: -639.371 where: short stacking energy: -253.453 Base-Backbone interact. energy: 3.086 local terms energy: -262.680062 where: bonds (distance) C4'-P energy: -49.270 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -61.297 flat angles P-C4'-P energy: -38.829 tors. eta vs tors. theta energy: -66.440 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1025.657450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.657450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.257450 (E_RNA) where: Base-Base interactions energy: -560.219 where: short stacking energy: -220.612 Base-Backbone interact. energy: -0.001 local terms energy: -271.037353 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -57.572 flat angles C4'-P-C4' energy: -55.224 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -67.859 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -907.378987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.378987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.178987 (E_RNA) where: Base-Base interactions energy: -516.100 where: short stacking energy: -216.040 Base-Backbone interact. energy: -0.908 local terms energy: -230.171225 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -60.181 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1255.096869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.096869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.296869 (E_RNA) where: Base-Base interactions energy: -746.122 where: short stacking energy: -280.254 Base-Backbone interact. energy: -2.659 local terms energy: -306.515663 where: bonds (distance) C4'-P energy: -51.290 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -68.156 flat angles P-C4'-P energy: -52.089 tors. eta vs tors. theta energy: -80.778 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1298.482167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.482167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.882167 (E_RNA) where: Base-Base interactions energy: -782.681 where: short stacking energy: -310.843 Base-Backbone interact. energy: -2.641 local terms energy: -311.560480 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -65.647 flat angles C4'-P-C4' energy: -66.442 flat angles P-C4'-P energy: -45.458 tors. eta vs tors. theta energy: -87.595 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1257.489671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.489671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.689671 (E_RNA) where: Base-Base interactions energy: -731.067 where: short stacking energy: -303.250 Base-Backbone interact. energy: -1.952 local terms energy: -324.670471 where: bonds (distance) C4'-P energy: -53.105 bonds (distance) P-C4' energy: -65.121 flat angles C4'-P-C4' energy: -65.646 flat angles P-C4'-P energy: -49.168 tors. eta vs tors. theta energy: -91.630 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1249.857823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.857823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.257823 (E_RNA) where: Base-Base interactions energy: -718.634 where: short stacking energy: -297.160 Base-Backbone interact. energy: -4.457 local terms energy: -325.166815 where: bonds (distance) C4'-P energy: -58.896 bonds (distance) P-C4' energy: -66.691 flat angles C4'-P-C4' energy: -70.215 flat angles P-C4'-P energy: -41.542 tors. eta vs tors. theta energy: -87.822 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1145.881558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.881558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.881558 (E_RNA) where: Base-Base interactions energy: -656.836 where: short stacking energy: -286.529 Base-Backbone interact. energy: 0.191 local terms energy: -291.235753 where: bonds (distance) C4'-P energy: -65.348 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -63.500 flat angles P-C4'-P energy: -38.505 tors. eta vs tors. theta energy: -78.738 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1169.543078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.543078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.743078 (E_RNA) where: Base-Base interactions energy: -689.445 where: short stacking energy: -269.266 Base-Backbone interact. energy: 0.261 local terms energy: -289.558735 where: bonds (distance) C4'-P energy: -54.518 bonds (distance) P-C4' energy: -57.536 flat angles C4'-P-C4' energy: -61.628 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -77.349 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1053.975841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.975841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.975841 (E_RNA) where: Base-Base interactions energy: -595.866 where: short stacking energy: -256.853 Base-Backbone interact. energy: 4.518 local terms energy: -264.628136 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -63.301 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1054.453154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.453154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.253154 (E_RNA) where: Base-Base interactions energy: -608.027 where: short stacking energy: -251.527 Base-Backbone interact. energy: -1.849 local terms energy: -248.376433 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -61.529 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -64.592 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1041.009932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.009932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.609932 (E_RNA) where: Base-Base interactions energy: -599.658 where: short stacking energy: -225.862 Base-Backbone interact. energy: 2.016 local terms energy: -248.967622 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -62.209 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -59.191 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -900.322584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.322584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.922584 (E_RNA) where: Base-Base interactions energy: -503.375 where: short stacking energy: -211.315 Base-Backbone interact. energy: 3.564 local terms energy: -242.112143 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -61.228 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -55.798 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1308.465612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.465612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.865612 (E_RNA) where: Base-Base interactions energy: -778.181 where: short stacking energy: -318.298 Base-Backbone interact. energy: -0.876 local terms energy: -327.808765 where: bonds (distance) C4'-P energy: -67.192 bonds (distance) P-C4' energy: -62.539 flat angles C4'-P-C4' energy: -65.124 flat angles P-C4'-P energy: -42.402 tors. eta vs tors. theta energy: -90.551 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1255.827997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.827997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.227997 (E_RNA) where: Base-Base interactions energy: -757.124 where: short stacking energy: -303.469 Base-Backbone interact. energy: -0.853 local terms energy: -296.250258 where: bonds (distance) C4'-P energy: -54.184 bonds (distance) P-C4' energy: -52.539 flat angles C4'-P-C4' energy: -63.806 flat angles P-C4'-P energy: -45.447 tors. eta vs tors. theta energy: -80.275 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1255.976552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.976552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.776552 (E_RNA) where: Base-Base interactions energy: -747.633 where: short stacking energy: -281.736 Base-Backbone interact. energy: -2.419 local terms energy: -309.724108 where: bonds (distance) C4'-P energy: -55.573 bonds (distance) P-C4' energy: -59.842 flat angles C4'-P-C4' energy: -70.932 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -85.137 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1230.113521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.113521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.513521 (E_RNA) where: Base-Base interactions energy: -708.811 where: short stacking energy: -273.802 Base-Backbone interact. energy: -2.828 local terms energy: -316.874624 where: bonds (distance) C4'-P energy: -58.939 bonds (distance) P-C4' energy: -58.112 flat angles C4'-P-C4' energy: -70.464 flat angles P-C4'-P energy: -41.193 tors. eta vs tors. theta energy: -88.167 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1126.600743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.600743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.000743 (E_RNA) where: Base-Base interactions energy: -651.693 where: short stacking energy: -276.542 Base-Backbone interact. energy: -0.827 local terms energy: -281.481589 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -58.221 flat angles C4'-P-C4' energy: -59.719 flat angles P-C4'-P energy: -45.256 tors. eta vs tors. theta energy: -72.513 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1189.690296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.690296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.090296 (E_RNA) where: Base-Base interactions energy: -687.871 where: short stacking energy: -294.591 Base-Backbone interact. energy: -0.546 local terms energy: -299.674007 where: bonds (distance) C4'-P energy: -55.704 bonds (distance) P-C4' energy: -53.954 flat angles C4'-P-C4' energy: -56.688 flat angles P-C4'-P energy: -50.443 tors. eta vs tors. theta energy: -82.886 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1101.233467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.233467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.833467 (E_RNA) where: Base-Base interactions energy: -642.656 where: short stacking energy: -257.988 Base-Backbone interact. energy: 3.595 local terms energy: -267.771982 where: bonds (distance) C4'-P energy: -52.953 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -62.191 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -69.419 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1062.658448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.658448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.458448 (E_RNA) where: Base-Base interactions energy: -622.824 where: short stacking energy: -254.457 Base-Backbone interact. energy: -2.494 local terms energy: -241.140548 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -54.320 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -65.584 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1031.599632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.599632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.999632 (E_RNA) where: Base-Base interactions energy: -587.834 where: short stacking energy: -238.154 Base-Backbone interact. energy: -1.078 local terms energy: -250.087635 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -41.271 tors. eta vs tors. theta energy: -57.330 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -891.994368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.994368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.194368 (E_RNA) where: Base-Base interactions energy: -517.259 where: short stacking energy: -202.369 Base-Backbone interact. energy: 0.003 local terms energy: -210.938798 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -54.000 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1310.674169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.674169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.074169 (E_RNA) where: Base-Base interactions energy: -772.661 where: short stacking energy: -319.679 Base-Backbone interact. energy: -0.881 local terms energy: -335.531768 where: bonds (distance) C4'-P energy: -57.341 bonds (distance) P-C4' energy: -57.241 flat angles C4'-P-C4' energy: -74.344 flat angles P-C4'-P energy: -55.041 tors. eta vs tors. theta energy: -91.564 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1280.506891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.506891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.306891 (E_RNA) where: Base-Base interactions energy: -758.930 where: short stacking energy: -316.979 Base-Backbone interact. energy: -1.218 local terms energy: -324.158443 where: bonds (distance) C4'-P energy: -66.825 bonds (distance) P-C4' energy: -61.807 flat angles C4'-P-C4' energy: -62.762 flat angles P-C4'-P energy: -45.241 tors. eta vs tors. theta energy: -87.524 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1233.945025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.945025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.745025 (E_RNA) where: Base-Base interactions energy: -729.452 where: short stacking energy: -291.948 Base-Backbone interact. energy: 0.450 local terms energy: -308.743381 where: bonds (distance) C4'-P energy: -56.992 bonds (distance) P-C4' energy: -62.336 flat angles C4'-P-C4' energy: -62.347 flat angles P-C4'-P energy: -43.912 tors. eta vs tors. theta energy: -83.157 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1165.447354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.447354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.247354 (E_RNA) where: Base-Base interactions energy: -674.798 where: short stacking energy: -263.718 Base-Backbone interact. energy: -1.507 local terms energy: -292.943049 where: bonds (distance) C4'-P energy: -60.398 bonds (distance) P-C4' energy: -58.331 flat angles C4'-P-C4' energy: -66.851 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -68.733 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1207.199312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.199312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.599312 (E_RNA) where: Base-Base interactions energy: -711.705 where: short stacking energy: -279.143 Base-Backbone interact. energy: 5.925 local terms energy: -308.819824 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -55.991 flat angles C4'-P-C4' energy: -66.936 flat angles P-C4'-P energy: -47.862 tors. eta vs tors. theta energy: -86.548 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1135.082143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.082143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.482143 (E_RNA) where: Base-Base interactions energy: -667.611 where: short stacking energy: -258.038 Base-Backbone interact. energy: -1.715 local terms energy: -273.156207 where: bonds (distance) C4'-P energy: -54.235 bonds (distance) P-C4' energy: -61.548 flat angles C4'-P-C4' energy: -56.979 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -65.060 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1100.087256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.087256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.287256 (E_RNA) where: Base-Base interactions energy: -624.719 where: short stacking energy: -257.986 Base-Backbone interact. energy: 2.702 local terms energy: -278.270372 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -61.410 flat angles C4'-P-C4' energy: -57.643 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -67.072 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1018.004877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.004877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.604877 (E_RNA) where: Base-Base interactions energy: -556.510 where: short stacking energy: -231.844 Base-Backbone interact. energy: -1.454 local terms energy: -265.640545 where: bonds (distance) C4'-P energy: -54.649 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -61.448 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -60.308 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1023.341827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.341827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.341827 (E_RNA) where: Base-Base interactions energy: -568.096 where: short stacking energy: -219.108 Base-Backbone interact. energy: 0.407 local terms energy: -257.652900 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -64.110 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -59.740 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -875.772347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.772347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.372347 (E_RNA) where: Base-Base interactions energy: -495.997 where: short stacking energy: -223.243 Base-Backbone interact. energy: 0.100 local terms energy: -221.475757 where: bonds (distance) C4'-P energy: -55.069 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -54.052 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1312.161002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.161002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.561002 (E_RNA) where: Base-Base interactions energy: -799.398 where: short stacking energy: -323.456 Base-Backbone interact. energy: -0.271 local terms energy: -310.892661 where: bonds (distance) C4'-P energy: -63.165 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -68.549 flat angles P-C4'-P energy: -50.775 tors. eta vs tors. theta energy: -87.497 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1269.289019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.289019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.489019 (E_RNA) where: Base-Base interactions energy: -747.188 where: short stacking energy: -316.015 Base-Backbone interact. energy: -1.505 local terms energy: -320.796230 where: bonds (distance) C4'-P energy: -63.835 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -65.433 flat angles P-C4'-P energy: -50.769 tors. eta vs tors. theta energy: -88.508 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1245.438148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.438148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.638148 (E_RNA) where: Base-Base interactions energy: -731.404 where: short stacking energy: -316.049 Base-Backbone interact. energy: -1.724 local terms energy: -312.510375 where: bonds (distance) C4'-P energy: -66.694 bonds (distance) P-C4' energy: -56.230 flat angles C4'-P-C4' energy: -66.269 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -79.737 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1147.017986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.017986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.417986 (E_RNA) where: Base-Base interactions energy: -663.357 where: short stacking energy: -270.371 Base-Backbone interact. energy: -0.865 local terms energy: -281.195850 where: bonds (distance) C4'-P energy: -54.678 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -70.185 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -74.751 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1162.793461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.793461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.193461 (E_RNA) where: Base-Base interactions energy: -661.661 where: short stacking energy: -252.854 Base-Backbone interact. energy: -0.883 local terms energy: -298.649683 where: bonds (distance) C4'-P energy: -56.792 bonds (distance) P-C4' energy: -61.179 flat angles C4'-P-C4' energy: -58.110 flat angles P-C4'-P energy: -53.008 tors. eta vs tors. theta energy: -69.561 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1095.639639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.639639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.239639 (E_RNA) where: Base-Base interactions energy: -630.806 where: short stacking energy: -255.103 Base-Backbone interact. energy: -1.703 local terms energy: -268.730608 where: bonds (distance) C4'-P energy: -54.253 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -39.119 tors. eta vs tors. theta energy: -70.107 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1107.608496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.608496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.608496 (E_RNA) where: Base-Base interactions energy: -642.048 where: short stacking energy: -280.188 Base-Backbone interact. energy: 0.187 local terms energy: -267.747571 where: bonds (distance) C4'-P energy: -56.139 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -42.514 tors. eta vs tors. theta energy: -73.475 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1022.480262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.480262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.280262 (E_RNA) where: Base-Base interactions energy: -576.331 where: short stacking energy: -230.865 Base-Backbone interact. energy: -1.631 local terms energy: -248.318146 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -61.424 flat angles P-C4'-P energy: -44.260 tors. eta vs tors. theta energy: -59.220 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -998.689788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.689788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.689788 (E_RNA) where: Base-Base interactions energy: -593.476 where: short stacking energy: -242.609 Base-Backbone interact. energy: 0.284 local terms energy: -216.497255 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -58.236 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -881.280600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.280600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.280600 (E_RNA) where: Base-Base interactions energy: -493.301 where: short stacking energy: -191.708 Base-Backbone interact. energy: 1.958 local terms energy: -227.937133 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -64.665 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1330.593081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.593081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.993081 (E_RNA) where: Base-Base interactions energy: -793.048 where: short stacking energy: -309.205 Base-Backbone interact. energy: -1.794 local terms energy: -334.150764 where: bonds (distance) C4'-P energy: -58.155 bonds (distance) P-C4' energy: -61.768 flat angles C4'-P-C4' energy: -72.046 flat angles P-C4'-P energy: -51.241 tors. eta vs tors. theta energy: -90.940 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1288.153751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.153751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.153751 (E_RNA) where: Base-Base interactions energy: -769.776 where: short stacking energy: -334.989 Base-Backbone interact. energy: 0.537 local terms energy: -320.914154 where: bonds (distance) C4'-P energy: -57.135 bonds (distance) P-C4' energy: -52.735 flat angles C4'-P-C4' energy: -69.224 flat angles P-C4'-P energy: -44.443 tors. eta vs tors. theta energy: -97.376 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1241.490424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.490424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.690424 (E_RNA) where: Base-Base interactions energy: -744.768 where: short stacking energy: -306.876 Base-Backbone interact. energy: -0.110 local terms energy: -296.811636 where: bonds (distance) C4'-P energy: -51.423 bonds (distance) P-C4' energy: -54.092 flat angles C4'-P-C4' energy: -66.655 flat angles P-C4'-P energy: -44.443 tors. eta vs tors. theta energy: -80.199 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1190.524387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.524387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.324387 (E_RNA) where: Base-Base interactions energy: -701.200 where: short stacking energy: -285.568 Base-Backbone interact. energy: -1.576 local terms energy: -291.549078 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -58.938 flat angles C4'-P-C4' energy: -67.326 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -81.894 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1154.103508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.103508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.503508 (E_RNA) where: Base-Base interactions energy: -660.285 where: short stacking energy: -257.992 Base-Backbone interact. energy: 0.037 local terms energy: -292.255038 where: bonds (distance) C4'-P energy: -62.329 bonds (distance) P-C4' energy: -58.750 flat angles C4'-P-C4' energy: -64.023 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -73.245 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1132.273595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.273595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.073595 (E_RNA) where: Base-Base interactions energy: -645.885 where: short stacking energy: -250.963 Base-Backbone interact. energy: 3.247 local terms energy: -293.435711 where: bonds (distance) C4'-P energy: -60.443 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -61.788 flat angles P-C4'-P energy: -48.477 tors. eta vs tors. theta energy: -72.926 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1091.496583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.496583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.696583 (E_RNA) where: Base-Base interactions energy: -638.156 where: short stacking energy: -257.661 Base-Backbone interact. energy: -0.738 local terms energy: -252.802745 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -75.425 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1054.960946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.960946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.360946 (E_RNA) where: Base-Base interactions energy: -587.731 where: short stacking energy: -252.378 Base-Backbone interact. energy: -1.408 local terms energy: -273.221930 where: bonds (distance) C4'-P energy: -56.272 bonds (distance) P-C4' energy: -53.018 flat angles C4'-P-C4' energy: -61.251 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -64.127 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1010.551414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.551414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.751414 (E_RNA) where: Base-Base interactions energy: -581.996 where: short stacking energy: -241.460 Base-Backbone interact. energy: -0.393 local terms energy: -237.362436 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -60.215 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -862.629466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.629466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.629466 (E_RNA) where: Base-Base interactions energy: -474.300 where: short stacking energy: -205.393 Base-Backbone interact. energy: 1.228 local terms energy: -227.557915 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -55.715 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1319.672584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.672584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.872584 (E_RNA) where: Base-Base interactions energy: -783.912 where: short stacking energy: -305.989 Base-Backbone interact. energy: -1.257 local terms energy: -334.704177 where: bonds (distance) C4'-P energy: -60.824 bonds (distance) P-C4' energy: -72.306 flat angles C4'-P-C4' energy: -65.866 flat angles P-C4'-P energy: -53.044 tors. eta vs tors. theta energy: -82.664 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1261.937075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.937075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.937075 (E_RNA) where: Base-Base interactions energy: -741.618 where: short stacking energy: -321.542 Base-Backbone interact. energy: 0.491 local terms energy: -322.809967 where: bonds (distance) C4'-P energy: -53.810 bonds (distance) P-C4' energy: -57.522 flat angles C4'-P-C4' energy: -71.919 flat angles P-C4'-P energy: -47.934 tors. eta vs tors. theta energy: -91.625 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1237.440727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.440727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.240727 (E_RNA) where: Base-Base interactions energy: -734.808 where: short stacking energy: -302.741 Base-Backbone interact. energy: -0.788 local terms energy: -305.644596 where: bonds (distance) C4'-P energy: -52.836 bonds (distance) P-C4' energy: -67.034 flat angles C4'-P-C4' energy: -65.006 flat angles P-C4'-P energy: -46.127 tors. eta vs tors. theta energy: -74.641 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1207.097802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.097802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.097802 (E_RNA) where: Base-Base interactions energy: -717.452 where: short stacking energy: -304.266 Base-Backbone interact. energy: 3.372 local terms energy: -295.017808 where: bonds (distance) C4'-P energy: -58.485 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -63.545 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -84.259 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1164.565194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.565194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.565194 (E_RNA) where: Base-Base interactions energy: -682.354 where: short stacking energy: -288.959 Base-Backbone interact. energy: 0.806 local terms energy: -285.017186 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -67.306 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -73.113 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1095.737190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.737190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.537190 (E_RNA) where: Base-Base interactions energy: -634.919 where: short stacking energy: -260.451 Base-Backbone interact. energy: 0.421 local terms energy: -265.039341 where: bonds (distance) C4'-P energy: -49.215 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -67.033 flat angles P-C4'-P energy: -40.008 tors. eta vs tors. theta energy: -58.258 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1097.373531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.373531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.573531 (E_RNA) where: Base-Base interactions energy: -662.208 where: short stacking energy: -268.510 Base-Backbone interact. energy: -1.315 local terms energy: -234.049846 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -57.398 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -66.719 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1032.207872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.207872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.807872 (E_RNA) where: Base-Base interactions energy: -590.622 where: short stacking energy: -251.298 Base-Backbone interact. energy: 0.986 local terms energy: -248.171309 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -56.269 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -60.561 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1012.696288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.696288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.496288 (E_RNA) where: Base-Base interactions energy: -572.924 where: short stacking energy: -227.400 Base-Backbone interact. energy: -2.032 local terms energy: -241.540868 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -60.119 flat angles C4'-P-C4' energy: -56.708 flat angles P-C4'-P energy: -39.199 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -923.659423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.659423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.859423 (E_RNA) where: Base-Base interactions energy: -528.130 where: short stacking energy: -201.251 Base-Backbone interact. energy: 0.845 local terms energy: -232.573830 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -54.197 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -55.226 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1300.962080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.962080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.762080 (E_RNA) where: Base-Base interactions energy: -787.392 where: short stacking energy: -316.319 Base-Backbone interact. energy: -2.643 local terms energy: -314.726984 where: bonds (distance) C4'-P energy: -63.307 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -73.007 flat angles P-C4'-P energy: -41.153 tors. eta vs tors. theta energy: -84.677 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1266.815020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.815020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.015020 (E_RNA) where: Base-Base interactions energy: -744.743 where: short stacking energy: -314.033 Base-Backbone interact. energy: -1.657 local terms energy: -320.614368 where: bonds (distance) C4'-P energy: -58.723 bonds (distance) P-C4' energy: -62.334 flat angles C4'-P-C4' energy: -65.224 flat angles P-C4'-P energy: -44.793 tors. eta vs tors. theta energy: -89.541 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1259.186356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.186356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.986356 (E_RNA) where: Base-Base interactions energy: -749.001 where: short stacking energy: -314.133 Base-Backbone interact. energy: -2.069 local terms energy: -311.916093 where: bonds (distance) C4'-P energy: -58.653 bonds (distance) P-C4' energy: -62.135 flat angles C4'-P-C4' energy: -64.908 flat angles P-C4'-P energy: -47.520 tors. eta vs tors. theta energy: -78.700 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1205.388167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.388167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.388167 (E_RNA) where: Base-Base interactions energy: -705.391 where: short stacking energy: -294.072 Base-Backbone interact. energy: -3.374 local terms energy: -298.623125 where: bonds (distance) C4'-P energy: -61.640 bonds (distance) P-C4' energy: -58.247 flat angles C4'-P-C4' energy: -66.975 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -78.334 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1188.538012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.538012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.138012 (E_RNA) where: Base-Base interactions energy: -677.869 where: short stacking energy: -286.395 Base-Backbone interact. energy: -1.365 local terms energy: -314.904165 where: bonds (distance) C4'-P energy: -60.009 bonds (distance) P-C4' energy: -56.130 flat angles C4'-P-C4' energy: -71.783 flat angles P-C4'-P energy: -45.760 tors. eta vs tors. theta energy: -81.222 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1135.070782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.070782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.870782 (E_RNA) where: Base-Base interactions energy: -642.653 where: short stacking energy: -268.212 Base-Backbone interact. energy: -0.490 local terms energy: -295.728462 where: bonds (distance) C4'-P energy: -56.559 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -63.649 flat angles P-C4'-P energy: -41.590 tors. eta vs tors. theta energy: -80.218 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1119.595485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.595485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.395485 (E_RNA) where: Base-Base interactions energy: -668.066 where: short stacking energy: -255.358 Base-Backbone interact. energy: -0.954 local terms energy: -254.375272 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -55.922 flat angles P-C4'-P energy: -45.479 tors. eta vs tors. theta energy: -66.933 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1042.931865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.931865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.731865 (E_RNA) where: Base-Base interactions energy: -589.175 where: short stacking energy: -241.935 Base-Backbone interact. energy: 3.637 local terms energy: -261.194101 where: bonds (distance) C4'-P energy: -61.377 bonds (distance) P-C4' energy: -51.291 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -59.276 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -983.519020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.519020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.519020 (E_RNA) where: Base-Base interactions energy: -573.628 where: short stacking energy: -232.227 Base-Backbone interact. energy: -0.537 local terms energy: -220.353274 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -914.837994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.837994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.437994 (E_RNA) where: Base-Base interactions energy: -515.341 where: short stacking energy: -204.459 Base-Backbone interact. energy: 3.301 local terms energy: -244.397951 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -57.913 flat angles C4'-P-C4' energy: -56.294 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1321.150240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.150240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.550240 (E_RNA) where: Base-Base interactions energy: -785.365 where: short stacking energy: -313.323 Base-Backbone interact. energy: -1.770 local terms energy: -341.415990 where: bonds (distance) C4'-P energy: -60.937 bonds (distance) P-C4' energy: -59.414 flat angles C4'-P-C4' energy: -74.509 flat angles P-C4'-P energy: -54.134 tors. eta vs tors. theta energy: -92.421 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1271.897078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.897078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.097078 (E_RNA) where: Base-Base interactions energy: -752.178 where: short stacking energy: -299.229 Base-Backbone interact. energy: -0.152 local terms energy: -319.766892 where: bonds (distance) C4'-P energy: -67.938 bonds (distance) P-C4' energy: -59.717 flat angles C4'-P-C4' energy: -64.638 flat angles P-C4'-P energy: -43.208 tors. eta vs tors. theta energy: -84.266 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1242.467855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.467855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.067855 (E_RNA) where: Base-Base interactions energy: -732.807 where: short stacking energy: -292.936 Base-Backbone interact. energy: -2.268 local terms energy: -312.992228 where: bonds (distance) C4'-P energy: -60.363 bonds (distance) P-C4' energy: -60.900 flat angles C4'-P-C4' energy: -75.754 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -75.877 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1216.337961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.337961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.737961 (E_RNA) where: Base-Base interactions energy: -722.127 where: short stacking energy: -290.607 Base-Backbone interact. energy: -1.702 local terms energy: -290.908516 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -65.547 flat angles C4'-P-C4' energy: -60.446 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -81.921 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1166.592298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.592298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.792298 (E_RNA) where: Base-Base interactions energy: -684.490 where: short stacking energy: -292.293 Base-Backbone interact. energy: -1.552 local terms energy: -280.750431 where: bonds (distance) C4'-P energy: -61.449 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -64.073 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -77.030 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1164.051829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.051829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.851829 (E_RNA) where: Base-Base interactions energy: -661.790 where: short stacking energy: -274.263 Base-Backbone interact. energy: -3.548 local terms energy: -302.513856 where: bonds (distance) C4'-P energy: -60.938 bonds (distance) P-C4' energy: -62.800 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -39.778 tors. eta vs tors. theta energy: -82.170 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1097.343152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.343152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.343152 (E_RNA) where: Base-Base interactions energy: -637.753 where: short stacking energy: -259.457 Base-Backbone interact. energy: 0.223 local terms energy: -270.813595 where: bonds (distance) C4'-P energy: -53.131 bonds (distance) P-C4' energy: -56.832 flat angles C4'-P-C4' energy: -58.247 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -66.017 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1050.178846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.178846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.578846 (E_RNA) where: Base-Base interactions energy: -595.123 where: short stacking energy: -240.342 Base-Backbone interact. energy: -0.380 local terms energy: -253.075526 where: bonds (distance) C4'-P energy: -48.158 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -65.232 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -65.161 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -944.708136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.708136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.708136 (E_RNA) where: Base-Base interactions energy: -537.610 where: short stacking energy: -217.294 Base-Backbone interact. energy: -2.883 local terms energy: -242.214669 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -54.574 flat angles P-C4'-P energy: -43.284 tors. eta vs tors. theta energy: -55.598 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -953.778314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.778314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.978314 (E_RNA) where: Base-Base interactions energy: -546.488 where: short stacking energy: -202.436 Base-Backbone interact. energy: -1.762 local terms energy: -214.728590 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1329.996983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.996983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.396983 (E_RNA) where: Base-Base interactions energy: -779.366 where: short stacking energy: -320.805 Base-Backbone interact. energy: -2.756 local terms energy: -346.275266 where: bonds (distance) C4'-P energy: -64.073 bonds (distance) P-C4' energy: -66.098 flat angles C4'-P-C4' energy: -71.575 flat angles P-C4'-P energy: -49.410 tors. eta vs tors. theta energy: -95.118 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1250.133453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.133453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.533453 (E_RNA) where: Base-Base interactions energy: -735.541 where: short stacking energy: -307.723 Base-Backbone interact. energy: -1.456 local terms energy: -311.537144 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -62.894 flat angles C4'-P-C4' energy: -68.059 flat angles P-C4'-P energy: -44.251 tors. eta vs tors. theta energy: -84.585 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1217.888208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.888208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.888208 (E_RNA) where: Base-Base interactions energy: -705.716 where: short stacking energy: -309.437 Base-Backbone interact. energy: -0.759 local terms energy: -313.414040 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -57.178 flat angles C4'-P-C4' energy: -69.060 flat angles P-C4'-P energy: -51.859 tors. eta vs tors. theta energy: -85.855 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1216.562076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.562076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.362076 (E_RNA) where: Base-Base interactions energy: -738.993 where: short stacking energy: -286.146 Base-Backbone interact. energy: -0.305 local terms energy: -290.064018 where: bonds (distance) C4'-P energy: -55.893 bonds (distance) P-C4' energy: -60.513 flat angles C4'-P-C4' energy: -55.445 flat angles P-C4'-P energy: -42.153 tors. eta vs tors. theta energy: -76.060 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1178.502591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.502591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.502591 (E_RNA) where: Base-Base interactions energy: -661.045 where: short stacking energy: -275.016 Base-Backbone interact. energy: -0.910 local terms energy: -318.547061 where: bonds (distance) C4'-P energy: -61.315 bonds (distance) P-C4' energy: -65.355 flat angles C4'-P-C4' energy: -60.071 flat angles P-C4'-P energy: -49.542 tors. eta vs tors. theta energy: -82.263 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1145.468752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.468752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.668752 (E_RNA) where: Base-Base interactions energy: -676.490 where: short stacking energy: -270.443 Base-Backbone interact. energy: 0.113 local terms energy: -278.291735 where: bonds (distance) C4'-P energy: -54.380 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -59.134 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -75.822 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1142.772176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.772176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.172176 (E_RNA) where: Base-Base interactions energy: -685.035 where: short stacking energy: -271.050 Base-Backbone interact. energy: -0.706 local terms energy: -264.430735 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -68.260 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -66.508 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1021.063202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.063202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.663202 (E_RNA) where: Base-Base interactions energy: -608.858 where: short stacking energy: -226.454 Base-Backbone interact. energy: -0.900 local terms energy: -216.905775 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -58.669 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -935.547236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.547236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.547236 (E_RNA) where: Base-Base interactions energy: -527.453 where: short stacking energy: -214.507 Base-Backbone interact. energy: 0.728 local terms energy: -246.822644 where: bonds (distance) C4'-P energy: -53.253 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -59.676 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -972.411099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.411099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.011099 (E_RNA) where: Base-Base interactions energy: -552.232 where: short stacking energy: -221.362 Base-Backbone interact. energy: 0.196 local terms energy: -225.974809 where: bonds (distance) C4'-P energy: -51.628 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1313.319776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.319776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.919776 (E_RNA) where: Base-Base interactions energy: -784.210 where: short stacking energy: -310.093 Base-Backbone interact. energy: -3.412 local terms energy: -331.298175 where: bonds (distance) C4'-P energy: -56.258 bonds (distance) P-C4' energy: -64.181 flat angles C4'-P-C4' energy: -68.855 flat angles P-C4'-P energy: -54.901 tors. eta vs tors. theta energy: -87.103 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1253.394244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.394244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.194244 (E_RNA) where: Base-Base interactions energy: -737.085 where: short stacking energy: -292.379 Base-Backbone interact. energy: -2.152 local terms energy: -317.956776 where: bonds (distance) C4'-P energy: -57.215 bonds (distance) P-C4' energy: -61.462 flat angles C4'-P-C4' energy: -71.958 flat angles P-C4'-P energy: -43.552 tors. eta vs tors. theta energy: -83.769 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1246.781535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.781535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.981535 (E_RNA) where: Base-Base interactions energy: -752.662 where: short stacking energy: -314.905 Base-Backbone interact. energy: -2.208 local terms energy: -292.112009 where: bonds (distance) C4'-P energy: -55.849 bonds (distance) P-C4' energy: -59.548 flat angles C4'-P-C4' energy: -63.866 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -74.154 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1227.719280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.719280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.719280 (E_RNA) where: Base-Base interactions energy: -718.688 where: short stacking energy: -294.016 Base-Backbone interact. energy: -0.586 local terms energy: -310.444603 where: bonds (distance) C4'-P energy: -58.622 bonds (distance) P-C4' energy: -58.341 flat angles C4'-P-C4' energy: -66.235 flat angles P-C4'-P energy: -45.943 tors. eta vs tors. theta energy: -81.303 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1179.832231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.832231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.432231 (E_RNA) where: Base-Base interactions energy: -698.462 where: short stacking energy: -282.521 Base-Backbone interact. energy: 1.218 local terms energy: -288.188039 where: bonds (distance) C4'-P energy: -59.472 bonds (distance) P-C4' energy: -55.979 flat angles C4'-P-C4' energy: -62.951 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -81.263 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1169.863385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.863385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.063385 (E_RNA) where: Base-Base interactions energy: -669.234 where: short stacking energy: -261.430 Base-Backbone interact. energy: -0.059 local terms energy: -300.770736 where: bonds (distance) C4'-P energy: -60.833 bonds (distance) P-C4' energy: -56.140 flat angles C4'-P-C4' energy: -58.423 flat angles P-C4'-P energy: -47.840 tors. eta vs tors. theta energy: -77.534 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1101.522519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.522519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.722519 (E_RNA) where: Base-Base interactions energy: -647.924 where: short stacking energy: -260.757 Base-Backbone interact. energy: -1.642 local terms energy: -252.156455 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -57.033 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -69.355 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1044.645332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.645332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.845332 (E_RNA) where: Base-Base interactions energy: -590.372 where: short stacking energy: -247.927 Base-Backbone interact. energy: -2.537 local terms energy: -251.937044 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -53.035 flat angles C4'-P-C4' energy: -52.209 flat angles P-C4'-P energy: -42.564 tors. eta vs tors. theta energy: -66.326 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -935.925656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.925656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.125656 (E_RNA) where: Base-Base interactions energy: -544.077 where: short stacking energy: -223.036 Base-Backbone interact. energy: -1.179 local terms energy: -226.869141 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -57.502 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -957.863329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.863329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.063329 (E_RNA) where: Base-Base interactions energy: -550.536 where: short stacking energy: -227.483 Base-Backbone interact. energy: 0.432 local terms energy: -216.959728 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -61.271 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1316.289193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.289193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.089193 (E_RNA) where: Base-Base interactions energy: -791.828 where: short stacking energy: -317.792 Base-Backbone interact. energy: -1.341 local terms energy: -326.920760 where: bonds (distance) C4'-P energy: -61.626 bonds (distance) P-C4' energy: -64.977 flat angles C4'-P-C4' energy: -73.674 flat angles P-C4'-P energy: -41.637 tors. eta vs tors. theta energy: -85.009 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1253.099156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.099156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.299156 (E_RNA) where: Base-Base interactions energy: -734.688 where: short stacking energy: -297.899 Base-Backbone interact. energy: -0.248 local terms energy: -318.363024 where: bonds (distance) C4'-P energy: -62.335 bonds (distance) P-C4' energy: -59.175 flat angles C4'-P-C4' energy: -63.252 flat angles P-C4'-P energy: -46.145 tors. eta vs tors. theta energy: -87.456 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1239.440510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.440510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.440510 (E_RNA) where: Base-Base interactions energy: -728.992 where: short stacking energy: -291.832 Base-Backbone interact. energy: -0.335 local terms energy: -312.113177 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -67.732 flat angles C4'-P-C4' energy: -63.956 flat angles P-C4'-P energy: -56.374 tors. eta vs tors. theta energy: -74.266 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1250.320768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.320768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.320768 (E_RNA) where: Base-Base interactions energy: -733.494 where: short stacking energy: -306.535 Base-Backbone interact. energy: -1.778 local terms energy: -317.048256 where: bonds (distance) C4'-P energy: -56.601 bonds (distance) P-C4' energy: -63.886 flat angles C4'-P-C4' energy: -65.701 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -90.449 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1168.340124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.340124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.940124 (E_RNA) where: Base-Base interactions energy: -674.421 where: short stacking energy: -294.776 Base-Backbone interact. energy: -1.531 local terms energy: -297.988045 where: bonds (distance) C4'-P energy: -57.165 bonds (distance) P-C4' energy: -53.994 flat angles C4'-P-C4' energy: -66.012 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -84.068 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1182.428700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.428700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.428700 (E_RNA) where: Base-Base interactions energy: -689.199 where: short stacking energy: -280.023 Base-Backbone interact. energy: -1.345 local terms energy: -302.884656 where: bonds (distance) C4'-P energy: -54.201 bonds (distance) P-C4' energy: -66.316 flat angles C4'-P-C4' energy: -60.606 flat angles P-C4'-P energy: -41.367 tors. eta vs tors. theta energy: -80.395 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1150.362149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.362149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.362149 (E_RNA) where: Base-Base interactions energy: -679.373 where: short stacking energy: -276.940 Base-Backbone interact. energy: -2.019 local terms energy: -270.970643 where: bonds (distance) C4'-P energy: -53.113 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -62.481 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -76.360 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1059.601313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.601313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.601313 (E_RNA) where: Base-Base interactions energy: -597.182 where: short stacking energy: -247.477 Base-Backbone interact. energy: -0.428 local terms energy: -272.991655 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -61.562 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -44.240 tors. eta vs tors. theta energy: -66.329 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -937.890990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.890990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.290990 (E_RNA) where: Base-Base interactions energy: -542.231 where: short stacking energy: -224.614 Base-Backbone interact. energy: -1.600 local terms energy: -237.460277 where: bonds (distance) C4'-P energy: -53.368 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -941.063074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.063074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.863074 (E_RNA) where: Base-Base interactions energy: -520.580 where: short stacking energy: -196.855 Base-Backbone interact. energy: 3.394 local terms energy: -227.677405 where: bonds (distance) C4'-P energy: -57.478 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1257.377551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.377551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.377551 (E_RNA) where: Base-Base interactions energy: -739.928 where: short stacking energy: -308.192 Base-Backbone interact. energy: -3.139 local terms energy: -316.310757 where: bonds (distance) C4'-P energy: -68.361 bonds (distance) P-C4' energy: -57.743 flat angles C4'-P-C4' energy: -66.387 flat angles P-C4'-P energy: -43.619 tors. eta vs tors. theta energy: -80.201 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1279.427117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.427117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.227117 (E_RNA) where: Base-Base interactions energy: -777.551 where: short stacking energy: -313.793 Base-Backbone interact. energy: -0.639 local terms energy: -305.036739 where: bonds (distance) C4'-P energy: -57.945 bonds (distance) P-C4' energy: -55.962 flat angles C4'-P-C4' energy: -70.369 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -82.841 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1241.063112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.063112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.263112 (E_RNA) where: Base-Base interactions energy: -754.913 where: short stacking energy: -307.473 Base-Backbone interact. energy: -1.259 local terms energy: -294.090801 where: bonds (distance) C4'-P energy: -58.773 bonds (distance) P-C4' energy: -55.098 flat angles C4'-P-C4' energy: -64.198 flat angles P-C4'-P energy: -42.826 tors. eta vs tors. theta energy: -73.195 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1212.254972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.254972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.654972 (E_RNA) where: Base-Base interactions energy: -711.474 where: short stacking energy: -290.946 Base-Backbone interact. energy: -1.448 local terms energy: -306.732408 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -58.319 flat angles C4'-P-C4' energy: -74.111 flat angles P-C4'-P energy: -45.622 tors. eta vs tors. theta energy: -80.799 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1176.986120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.986120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.386120 (E_RNA) where: Base-Base interactions energy: -699.401 where: short stacking energy: -282.150 Base-Backbone interact. energy: -0.686 local terms energy: -275.298952 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -60.448 flat angles P-C4'-P energy: -42.294 tors. eta vs tors. theta energy: -78.787 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1134.543883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.543883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.343883 (E_RNA) where: Base-Base interactions energy: -661.489 where: short stacking energy: -279.615 Base-Backbone interact. energy: 3.468 local terms energy: -280.322934 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -69.606 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -74.236 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1068.192342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.192342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.392342 (E_RNA) where: Base-Base interactions energy: -595.024 where: short stacking energy: -250.747 Base-Backbone interact. energy: 1.502 local terms energy: -274.870806 where: bonds (distance) C4'-P energy: -48.803 bonds (distance) P-C4' energy: -55.101 flat angles C4'-P-C4' energy: -59.188 flat angles P-C4'-P energy: -40.798 tors. eta vs tors. theta energy: -70.980 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1053.293553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.293553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.293553 (E_RNA) where: Base-Base interactions energy: -605.352 where: short stacking energy: -246.225 Base-Backbone interact. energy: -1.241 local terms energy: -248.700406 where: bonds (distance) C4'-P energy: -47.341 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -40.251 tors. eta vs tors. theta energy: -62.146 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -970.178266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.178266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.378266 (E_RNA) where: Base-Base interactions energy: -569.970 where: short stacking energy: -228.337 Base-Backbone interact. energy: 2.734 local terms energy: -212.143198 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -922.846153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.846153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.046153 (E_RNA) where: Base-Base interactions energy: -525.934 where: short stacking energy: -210.965 Base-Backbone interact. energy: 1.891 local terms energy: -244.003183 where: bonds (distance) C4'-P energy: -50.860 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -41.578 tors. eta vs tors. theta energy: -55.489 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1267.742461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.742461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.942461 (E_RNA) where: Base-Base interactions energy: -740.076 where: short stacking energy: -304.110 Base-Backbone interact. energy: -1.542 local terms energy: -326.325277 where: bonds (distance) C4'-P energy: -60.179 bonds (distance) P-C4' energy: -65.347 flat angles C4'-P-C4' energy: -66.929 flat angles P-C4'-P energy: -52.093 tors. eta vs tors. theta energy: -81.778 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1266.490225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.490225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.090225 (E_RNA) where: Base-Base interactions energy: -758.729 where: short stacking energy: -309.389 Base-Backbone interact. energy: -1.192 local terms energy: -312.169725 where: bonds (distance) C4'-P energy: -56.733 bonds (distance) P-C4' energy: -60.885 flat angles C4'-P-C4' energy: -66.089 flat angles P-C4'-P energy: -43.772 tors. eta vs tors. theta energy: -84.691 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1269.724909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.724909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.524909 (E_RNA) where: Base-Base interactions energy: -765.109 where: short stacking energy: -307.360 Base-Backbone interact. energy: -3.135 local terms energy: -305.280830 where: bonds (distance) C4'-P energy: -56.041 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -63.006 flat angles P-C4'-P energy: -46.133 tors. eta vs tors. theta energy: -86.992 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1229.489907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.489907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.489907 (E_RNA) where: Base-Base interactions energy: -725.194 where: short stacking energy: -285.223 Base-Backbone interact. energy: -1.568 local terms energy: -304.728245 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -54.997 flat angles C4'-P-C4' energy: -65.031 flat angles P-C4'-P energy: -47.731 tors. eta vs tors. theta energy: -87.701 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1179.303375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.303375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.103375 (E_RNA) where: Base-Base interactions energy: -679.487 where: short stacking energy: -269.214 Base-Backbone interact. energy: -0.974 local terms energy: -302.642097 where: bonds (distance) C4'-P energy: -55.666 bonds (distance) P-C4' energy: -56.260 flat angles C4'-P-C4' energy: -66.533 flat angles P-C4'-P energy: -46.699 tors. eta vs tors. theta energy: -77.484 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1166.318569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.318569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.318569 (E_RNA) where: Base-Base interactions energy: -658.402 where: short stacking energy: -260.751 Base-Backbone interact. energy: -1.864 local terms energy: -308.053006 where: bonds (distance) C4'-P energy: -58.917 bonds (distance) P-C4' energy: -56.410 flat angles C4'-P-C4' energy: -73.351 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -81.044 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1087.457915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.457915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.657915 (E_RNA) where: Base-Base interactions energy: -623.852 where: short stacking energy: -242.424 Base-Backbone interact. energy: 0.816 local terms energy: -264.621719 where: bonds (distance) C4'-P energy: -54.525 bonds (distance) P-C4' energy: -61.711 flat angles C4'-P-C4' energy: -49.409 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -60.751 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1038.777736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.777736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.977736 (E_RNA) where: Base-Base interactions energy: -578.181 where: short stacking energy: -238.710 Base-Backbone interact. energy: -1.120 local terms energy: -259.676773 where: bonds (distance) C4'-P energy: -54.854 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -65.075 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -57.866 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -993.841598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.841598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.441598 (E_RNA) where: Base-Base interactions energy: -578.268 where: short stacking energy: -214.584 Base-Backbone interact. energy: -1.707 local terms energy: -228.467073 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -59.962 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -865.804905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.804905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.204905 (E_RNA) where: Base-Base interactions energy: -492.174 where: short stacking energy: -206.881 Base-Backbone interact. energy: 2.342 local terms energy: -219.373216 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -53.458 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -46.331 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1292.787269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.787269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.787269 (E_RNA) where: Base-Base interactions energy: -777.809 where: short stacking energy: -327.211 Base-Backbone interact. energy: -3.944 local terms energy: -313.034336 where: bonds (distance) C4'-P energy: -60.825 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -72.962 flat angles P-C4'-P energy: -46.427 tors. eta vs tors. theta energy: -80.722 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1265.555230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.555230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.755230 (E_RNA) where: Base-Base interactions energy: -747.444 where: short stacking energy: -300.534 Base-Backbone interact. energy: 0.142 local terms energy: -318.453315 where: bonds (distance) C4'-P energy: -58.451 bonds (distance) P-C4' energy: -60.531 flat angles C4'-P-C4' energy: -71.017 flat angles P-C4'-P energy: -46.693 tors. eta vs tors. theta energy: -81.762 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1250.409942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.409942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.609942 (E_RNA) where: Base-Base interactions energy: -742.591 where: short stacking energy: -291.532 Base-Backbone interact. energy: -1.458 local terms energy: -306.561409 where: bonds (distance) C4'-P energy: -53.345 bonds (distance) P-C4' energy: -59.595 flat angles C4'-P-C4' energy: -62.085 flat angles P-C4'-P energy: -41.750 tors. eta vs tors. theta energy: -89.787 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1239.758214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.758214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.358214 (E_RNA) where: Base-Base interactions energy: -721.665 where: short stacking energy: -297.239 Base-Backbone interact. energy: 0.068 local terms energy: -323.760854 where: bonds (distance) C4'-P energy: -64.202 bonds (distance) P-C4' energy: -54.978 flat angles C4'-P-C4' energy: -66.612 flat angles P-C4'-P energy: -53.489 tors. eta vs tors. theta energy: -84.479 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1212.057401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.057401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.457401 (E_RNA) where: Base-Base interactions energy: -697.787 where: short stacking energy: -303.690 Base-Backbone interact. energy: -1.567 local terms energy: -320.104005 where: bonds (distance) C4'-P energy: -56.906 bonds (distance) P-C4' energy: -58.457 flat angles C4'-P-C4' energy: -65.740 flat angles P-C4'-P energy: -44.800 tors. eta vs tors. theta energy: -94.202 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1166.977217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.977217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.177217 (E_RNA) where: Base-Base interactions energy: -686.700 where: short stacking energy: -287.534 Base-Backbone interact. energy: -1.095 local terms energy: -279.381989 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -57.133 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -85.971 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1121.475279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.475279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.475279 (E_RNA) where: Base-Base interactions energy: -636.841 where: short stacking energy: -250.725 Base-Backbone interact. energy: -1.190 local terms energy: -285.444797 where: bonds (distance) C4'-P energy: -52.468 bonds (distance) P-C4' energy: -58.196 flat angles C4'-P-C4' energy: -66.765 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -71.256 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1042.639199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.639199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.439199 (E_RNA) where: Base-Base interactions energy: -585.189 where: short stacking energy: -251.028 Base-Backbone interact. energy: -1.350 local terms energy: -259.900251 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -57.474 flat angles C4'-P-C4' energy: -62.526 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -58.517 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -997.056077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.056077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.256077 (E_RNA) where: Base-Base interactions energy: -546.610 where: short stacking energy: -223.716 Base-Backbone interact. energy: -1.579 local terms energy: -258.067203 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -53.694 flat angles C4'-P-C4' energy: -54.922 flat angles P-C4'-P energy: -44.339 tors. eta vs tors. theta energy: -55.658 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -901.146073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.146073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.746073 (E_RNA) where: Base-Base interactions energy: -519.153 where: short stacking energy: -202.487 Base-Backbone interact. energy: -1.049 local terms energy: -222.544081 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -58.035 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -55.059 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1294.249316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.249316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.249316 (E_RNA) where: Base-Base interactions energy: -767.860 where: short stacking energy: -312.003 Base-Backbone interact. energy: -2.202 local terms energy: -326.187504 where: bonds (distance) C4'-P energy: -67.038 bonds (distance) P-C4' energy: -60.206 flat angles C4'-P-C4' energy: -68.859 flat angles P-C4'-P energy: -44.058 tors. eta vs tors. theta energy: -86.027 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1279.623718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.623718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.823718 (E_RNA) where: Base-Base interactions energy: -757.914 where: short stacking energy: -306.191 Base-Backbone interact. energy: 2.289 local terms energy: -324.198356 where: bonds (distance) C4'-P energy: -61.079 bonds (distance) P-C4' energy: -61.563 flat angles C4'-P-C4' energy: -69.166 flat angles P-C4'-P energy: -44.126 tors. eta vs tors. theta energy: -88.264 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1241.741053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.741053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.341053 (E_RNA) where: Base-Base interactions energy: -755.640 where: short stacking energy: -295.871 Base-Backbone interact. energy: 0.502 local terms energy: -292.203148 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -56.142 flat angles C4'-P-C4' energy: -70.379 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -77.323 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1272.011770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.011770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.211770 (E_RNA) where: Base-Base interactions energy: -752.595 where: short stacking energy: -306.588 Base-Backbone interact. energy: 1.115 local terms energy: -320.731616 where: bonds (distance) C4'-P energy: -61.471 bonds (distance) P-C4' energy: -58.323 flat angles C4'-P-C4' energy: -69.208 flat angles P-C4'-P energy: -49.498 tors. eta vs tors. theta energy: -82.232 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1202.622239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.622239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.222239 (E_RNA) where: Base-Base interactions energy: -724.038 where: short stacking energy: -285.664 Base-Backbone interact. energy: -1.761 local terms energy: -282.423572 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -58.397 flat angles C4'-P-C4' energy: -58.049 flat angles P-C4'-P energy: -51.943 tors. eta vs tors. theta energy: -78.443 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1149.882372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.882372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.082372 (E_RNA) where: Base-Base interactions energy: -676.541 where: short stacking energy: -267.876 Base-Backbone interact. energy: -0.368 local terms energy: -282.174293 where: bonds (distance) C4'-P energy: -50.597 bonds (distance) P-C4' energy: -57.551 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -45.158 tors. eta vs tors. theta energy: -74.332 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1082.799930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.799930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.999930 (E_RNA) where: Base-Base interactions energy: -603.295 where: short stacking energy: -251.437 Base-Backbone interact. energy: -0.766 local terms energy: -278.938784 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -59.252 flat angles C4'-P-C4' energy: -63.100 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -68.322 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1030.953289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.953289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.153289 (E_RNA) where: Base-Base interactions energy: -589.444 where: short stacking energy: -239.601 Base-Backbone interact. energy: -2.969 local terms energy: -247.740848 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -53.663 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -63.983 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -994.939164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.939164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.739164 (E_RNA) where: Base-Base interactions energy: -554.527 where: short stacking energy: -230.403 Base-Backbone interact. energy: 0.964 local terms energy: -254.175498 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -44.806 tors. eta vs tors. theta energy: -59.054 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -847.056125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.056125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.256125 (E_RNA) where: Base-Base interactions energy: -473.269 where: short stacking energy: -182.456 Base-Backbone interact. energy: -1.918 local terms energy: -217.068948 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1304.037517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.037517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.237517 (E_RNA) where: Base-Base interactions energy: -783.126 where: short stacking energy: -300.782 Base-Backbone interact. energy: -1.356 local terms energy: -319.755474 where: bonds (distance) C4'-P energy: -63.201 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -66.064 flat angles P-C4'-P energy: -51.669 tors. eta vs tors. theta energy: -86.559 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1272.545940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.545940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.345940 (E_RNA) where: Base-Base interactions energy: -750.807 where: short stacking energy: -296.514 Base-Backbone interact. energy: -0.665 local terms energy: -324.873762 where: bonds (distance) C4'-P energy: -61.790 bonds (distance) P-C4' energy: -60.846 flat angles C4'-P-C4' energy: -68.582 flat angles P-C4'-P energy: -49.660 tors. eta vs tors. theta energy: -83.995 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1261.123294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.123294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.123294 (E_RNA) where: Base-Base interactions energy: -747.564 where: short stacking energy: -284.545 Base-Backbone interact. energy: -3.190 local terms energy: -312.369775 where: bonds (distance) C4'-P energy: -57.312 bonds (distance) P-C4' energy: -66.285 flat angles C4'-P-C4' energy: -66.003 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -87.508 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1206.335220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.335220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.735220 (E_RNA) where: Base-Base interactions energy: -704.185 where: short stacking energy: -290.179 Base-Backbone interact. energy: 2.014 local terms energy: -302.563988 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -66.220 flat angles P-C4'-P energy: -43.902 tors. eta vs tors. theta energy: -85.176 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1188.326576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.326576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.126576 (E_RNA) where: Base-Base interactions energy: -688.511 where: short stacking energy: -271.861 Base-Backbone interact. energy: -0.843 local terms energy: -302.771709 where: bonds (distance) C4'-P energy: -64.150 bonds (distance) P-C4' energy: -58.379 flat angles C4'-P-C4' energy: -57.576 flat angles P-C4'-P energy: -41.401 tors. eta vs tors. theta energy: -81.265 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1126.193731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.193731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.193731 (E_RNA) where: Base-Base interactions energy: -663.233 where: short stacking energy: -276.910 Base-Backbone interact. energy: -2.032 local terms energy: -262.929296 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -62.947 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -75.211 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1060.648966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.648966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.648966 (E_RNA) where: Base-Base interactions energy: -600.632 where: short stacking energy: -247.610 Base-Backbone interact. energy: -2.107 local terms energy: -259.910210 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -58.655 flat angles C4'-P-C4' energy: -49.411 flat angles P-C4'-P energy: -37.543 tors. eta vs tors. theta energy: -70.256 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1005.008998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.008998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.408998 (E_RNA) where: Base-Base interactions energy: -575.034 where: short stacking energy: -240.541 Base-Backbone interact. energy: -2.622 local terms energy: -234.752381 where: bonds (distance) C4'-P energy: -50.308 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -63.563 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -55.188 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -993.609151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.609151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.209151 (E_RNA) where: Base-Base interactions energy: -562.930 where: short stacking energy: -230.290 Base-Backbone interact. energy: -0.365 local terms energy: -235.914907 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -889.592079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.592079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.792079 (E_RNA) where: Base-Base interactions energy: -497.457 where: short stacking energy: -204.619 Base-Backbone interact. energy: -1.646 local terms energy: -235.689324 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -52.090 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -52.982 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1307.807868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.807868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.607868 (E_RNA) where: Base-Base interactions energy: -782.882 where: short stacking energy: -323.011 Base-Backbone interact. energy: -1.007 local terms energy: -327.718736 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -64.999 flat angles C4'-P-C4' energy: -71.874 flat angles P-C4'-P energy: -49.955 tors. eta vs tors. theta energy: -93.209 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1286.701543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.701543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.701543 (E_RNA) where: Base-Base interactions energy: -766.854 where: short stacking energy: -310.676 Base-Backbone interact. energy: 0.737 local terms energy: -322.585135 where: bonds (distance) C4'-P energy: -59.534 bonds (distance) P-C4' energy: -63.101 flat angles C4'-P-C4' energy: -71.891 flat angles P-C4'-P energy: -43.335 tors. eta vs tors. theta energy: -84.724 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1254.211551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.211551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.411551 (E_RNA) where: Base-Base interactions energy: -735.576 where: short stacking energy: -289.261 Base-Backbone interact. energy: -1.057 local terms energy: -317.778299 where: bonds (distance) C4'-P energy: -61.496 bonds (distance) P-C4' energy: -57.801 flat angles C4'-P-C4' energy: -65.959 flat angles P-C4'-P energy: -45.746 tors. eta vs tors. theta energy: -86.776 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1226.414038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.414038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.414038 (E_RNA) where: Base-Base interactions energy: -720.750 where: short stacking energy: -306.915 Base-Backbone interact. energy: -0.146 local terms energy: -307.518095 where: bonds (distance) C4'-P energy: -53.879 bonds (distance) P-C4' energy: -58.419 flat angles C4'-P-C4' energy: -70.449 flat angles P-C4'-P energy: -41.640 tors. eta vs tors. theta energy: -83.131 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1170.421448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.421448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.221448 (E_RNA) where: Base-Base interactions energy: -691.543 where: short stacking energy: -276.076 Base-Backbone interact. energy: -0.621 local terms energy: -282.057027 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -42.376 tors. eta vs tors. theta energy: -81.686 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1164.239888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.239888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.439888 (E_RNA) where: Base-Base interactions energy: -691.068 where: short stacking energy: -258.874 Base-Backbone interact. energy: -1.360 local terms energy: -281.011919 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -54.120 flat angles C4'-P-C4' energy: -63.817 flat angles P-C4'-P energy: -41.266 tors. eta vs tors. theta energy: -69.755 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1057.751695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.751695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.751695 (E_RNA) where: Base-Base interactions energy: -617.641 where: short stacking energy: -252.179 Base-Backbone interact. energy: -1.122 local terms energy: -249.988442 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -59.135 flat angles P-C4'-P energy: -42.369 tors. eta vs tors. theta energy: -66.195 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -995.423808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.423808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.623808 (E_RNA) where: Base-Base interactions energy: -575.595 where: short stacking energy: -223.426 Base-Backbone interact. energy: 1.197 local terms energy: -230.226037 where: bonds (distance) C4'-P energy: -53.893 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -45.294 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -981.034439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.034439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.434439 (E_RNA) where: Base-Base interactions energy: -557.775 where: short stacking energy: -221.327 Base-Backbone interact. energy: 0.097 local terms energy: -230.756383 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -61.545 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -890.034140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.034140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.034140 (E_RNA) where: Base-Base interactions energy: -490.572 where: short stacking energy: -209.444 Base-Backbone interact. energy: -0.842 local terms energy: -236.619506 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -55.079 flat angles C4'-P-C4' energy: -56.174 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -60.593 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1310.792259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.792259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.192259 (E_RNA) where: Base-Base interactions energy: -782.586 where: short stacking energy: -323.337 Base-Backbone interact. energy: -1.357 local terms energy: -325.248605 where: bonds (distance) C4'-P energy: -61.990 bonds (distance) P-C4' energy: -56.777 flat angles C4'-P-C4' energy: -64.234 flat angles P-C4'-P energy: -52.228 tors. eta vs tors. theta energy: -90.019 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1269.297036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.297036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.497036 (E_RNA) where: Base-Base interactions energy: -769.083 where: short stacking energy: -316.989 Base-Backbone interact. energy: -1.339 local terms energy: -299.075060 where: bonds (distance) C4'-P energy: -53.033 bonds (distance) P-C4' energy: -54.635 flat angles C4'-P-C4' energy: -63.915 flat angles P-C4'-P energy: -46.158 tors. eta vs tors. theta energy: -81.334 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1237.351264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.351264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.551264 (E_RNA) where: Base-Base interactions energy: -726.031 where: short stacking energy: -296.501 Base-Backbone interact. energy: -0.807 local terms energy: -310.712889 where: bonds (distance) C4'-P energy: -58.707 bonds (distance) P-C4' energy: -58.360 flat angles C4'-P-C4' energy: -60.911 flat angles P-C4'-P energy: -52.112 tors. eta vs tors. theta energy: -80.623 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1218.515464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.515464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.515464 (E_RNA) where: Base-Base interactions energy: -715.962 where: short stacking energy: -287.690 Base-Backbone interact. energy: 1.014 local terms energy: -305.567166 where: bonds (distance) C4'-P energy: -52.000 bonds (distance) P-C4' energy: -60.664 flat angles C4'-P-C4' energy: -72.433 flat angles P-C4'-P energy: -42.407 tors. eta vs tors. theta energy: -78.063 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1169.263721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.263721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.663721 (E_RNA) where: Base-Base interactions energy: -688.298 where: short stacking energy: -272.237 Base-Backbone interact. energy: -1.583 local terms energy: -277.782902 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -59.671 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -76.121 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1201.606491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.606491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.806491 (E_RNA) where: Base-Base interactions energy: -731.117 where: short stacking energy: -290.015 Base-Backbone interact. energy: 3.147 local terms energy: -273.836110 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -62.769 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -83.150 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1079.470787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.470787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.070787 (E_RNA) where: Base-Base interactions energy: -622.149 where: short stacking energy: -251.689 Base-Backbone interact. energy: -0.704 local terms energy: -262.218280 where: bonds (distance) C4'-P energy: -56.030 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -64.682 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1028.900777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.900777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.300777 (E_RNA) where: Base-Base interactions energy: -582.316 where: short stacking energy: -220.172 Base-Backbone interact. energy: -1.997 local terms energy: -242.988020 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -51.822 flat angles C4'-P-C4' energy: -60.005 flat angles P-C4'-P energy: -42.137 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -951.063625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.063625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.863625 (E_RNA) where: Base-Base interactions energy: -532.555 where: short stacking energy: -213.086 Base-Backbone interact. energy: -2.240 local terms energy: -229.068309 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -913.017319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.017319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.217319 (E_RNA) where: Base-Base interactions energy: -536.149 where: short stacking energy: -221.095 Base-Backbone interact. energy: -1.587 local terms energy: -211.480892 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -52.760 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1309.580900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.580900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.380900 (E_RNA) where: Base-Base interactions energy: -778.425 where: short stacking energy: -315.840 Base-Backbone interact. energy: -1.928 local terms energy: -333.028053 where: bonds (distance) C4'-P energy: -59.425 bonds (distance) P-C4' energy: -61.990 flat angles C4'-P-C4' energy: -69.903 flat angles P-C4'-P energy: -52.104 tors. eta vs tors. theta energy: -89.606 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1291.169459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.169459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.169459 (E_RNA) where: Base-Base interactions energy: -766.035 where: short stacking energy: -302.239 Base-Backbone interact. energy: -0.142 local terms energy: -326.992356 where: bonds (distance) C4'-P energy: -55.511 bonds (distance) P-C4' energy: -63.439 flat angles C4'-P-C4' energy: -69.336 flat angles P-C4'-P energy: -49.872 tors. eta vs tors. theta energy: -88.834 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1239.611292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.611292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.211292 (E_RNA) where: Base-Base interactions energy: -757.476 where: short stacking energy: -309.222 Base-Backbone interact. energy: -0.088 local terms energy: -287.646937 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -68.220 flat angles P-C4'-P energy: -44.185 tors. eta vs tors. theta energy: -77.273 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1195.699892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.699892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.899892 (E_RNA) where: Base-Base interactions energy: -707.240 where: short stacking energy: -284.928 Base-Backbone interact. energy: -1.254 local terms energy: -287.405367 where: bonds (distance) C4'-P energy: -54.121 bonds (distance) P-C4' energy: -50.276 flat angles C4'-P-C4' energy: -58.917 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -83.330 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1186.702340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.702340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.702340 (E_RNA) where: Base-Base interactions energy: -693.770 where: short stacking energy: -291.799 Base-Backbone interact. energy: -1.847 local terms energy: -293.085353 where: bonds (distance) C4'-P energy: -55.257 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -62.599 flat angles P-C4'-P energy: -44.618 tors. eta vs tors. theta energy: -73.025 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1173.312026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.312026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.912026 (E_RNA) where: Base-Base interactions energy: -695.800 where: short stacking energy: -277.382 Base-Backbone interact. energy: -0.396 local terms energy: -282.716292 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -70.426 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -81.886 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1083.715273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.715273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.915273 (E_RNA) where: Base-Base interactions energy: -617.104 where: short stacking energy: -253.369 Base-Backbone interact. energy: -1.977 local terms energy: -264.833437 where: bonds (distance) C4'-P energy: -57.660 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -60.379 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -72.450 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1037.317074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.317074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.517074 (E_RNA) where: Base-Base interactions energy: -572.906 where: short stacking energy: -229.811 Base-Backbone interact. energy: -0.028 local terms energy: -264.583341 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -55.001 flat angles C4'-P-C4' energy: -66.413 flat angles P-C4'-P energy: -45.813 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -938.847391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.847391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.247391 (E_RNA) where: Base-Base interactions energy: -532.499 where: short stacking energy: -214.967 Base-Backbone interact. energy: -0.565 local terms energy: -222.183229 where: bonds (distance) C4'-P energy: -52.633 bonds (distance) P-C4' energy: -58.557 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -946.766441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.766441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.766441 (E_RNA) where: Base-Base interactions energy: -547.395 where: short stacking energy: -225.780 Base-Backbone interact. energy: -1.299 local terms energy: -236.072713 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -54.245 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -62.745 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1324.857179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.857179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.057179 (E_RNA) where: Base-Base interactions energy: -794.558 where: short stacking energy: -320.209 Base-Backbone interact. energy: -0.400 local terms energy: -330.098987 where: bonds (distance) C4'-P energy: -52.542 bonds (distance) P-C4' energy: -62.677 flat angles C4'-P-C4' energy: -74.547 flat angles P-C4'-P energy: -49.931 tors. eta vs tors. theta energy: -90.402 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1290.034703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.034703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.234703 (E_RNA) where: Base-Base interactions energy: -750.104 where: short stacking energy: -307.026 Base-Backbone interact. energy: -2.527 local terms energy: -337.603814 where: bonds (distance) C4'-P energy: -60.906 bonds (distance) P-C4' energy: -63.944 flat angles C4'-P-C4' energy: -71.048 flat angles P-C4'-P energy: -48.661 tors. eta vs tors. theta energy: -93.044 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1247.485233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.485233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.285233 (E_RNA) where: Base-Base interactions energy: -728.632 where: short stacking energy: -295.023 Base-Backbone interact. energy: -2.799 local terms energy: -319.854251 where: bonds (distance) C4'-P energy: -59.770 bonds (distance) P-C4' energy: -65.612 flat angles C4'-P-C4' energy: -63.923 flat angles P-C4'-P energy: -47.368 tors. eta vs tors. theta energy: -83.181 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1202.856019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.856019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.856019 (E_RNA) where: Base-Base interactions energy: -695.557 where: short stacking energy: -289.784 Base-Backbone interact. energy: -0.776 local terms energy: -308.522490 where: bonds (distance) C4'-P energy: -57.943 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -62.647 flat angles P-C4'-P energy: -48.186 tors. eta vs tors. theta energy: -87.974 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1169.093970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.093970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.893970 (E_RNA) where: Base-Base interactions energy: -695.130 where: short stacking energy: -274.351 Base-Backbone interact. energy: -1.037 local terms energy: -276.726293 where: bonds (distance) C4'-P energy: -57.566 bonds (distance) P-C4' energy: -51.007 flat angles C4'-P-C4' energy: -61.486 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -73.117 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1183.695331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.695331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.695331 (E_RNA) where: Base-Base interactions energy: -676.444 where: short stacking energy: -267.642 Base-Backbone interact. energy: -1.822 local terms energy: -307.428959 where: bonds (distance) C4'-P energy: -61.236 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -62.532 flat angles P-C4'-P energy: -52.488 tors. eta vs tors. theta energy: -79.946 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1077.616038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.616038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.016038 (E_RNA) where: Base-Base interactions energy: -609.665 where: short stacking energy: -241.345 Base-Backbone interact. energy: -0.645 local terms energy: -265.706918 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -57.518 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -39.596 tors. eta vs tors. theta energy: -68.573 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -997.395922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.395922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.395922 (E_RNA) where: Base-Base interactions energy: -565.164 where: short stacking energy: -222.938 Base-Backbone interact. energy: 4.740 local terms energy: -238.971996 where: bonds (distance) C4'-P energy: -56.139 bonds (distance) P-C4' energy: -55.908 flat angles C4'-P-C4' energy: -52.973 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -955.855119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.855119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.055119 (E_RNA) where: Base-Base interactions energy: -555.297 where: short stacking energy: -224.159 Base-Backbone interact. energy: -1.570 local terms energy: -235.187881 where: bonds (distance) C4'-P energy: -54.722 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -58.568 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -979.788059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.788059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.988059 (E_RNA) where: Base-Base interactions energy: -559.132 where: short stacking energy: -228.446 Base-Backbone interact. energy: -0.204 local terms energy: -229.651311 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -54.831 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -59.228 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1336.525131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.525131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.325131 (E_RNA) where: Base-Base interactions energy: -794.477 where: short stacking energy: -325.881 Base-Backbone interact. energy: 0.134 local terms energy: -345.982473 where: bonds (distance) C4'-P energy: -63.041 bonds (distance) P-C4' energy: -63.815 flat angles C4'-P-C4' energy: -72.398 flat angles P-C4'-P energy: -55.013 tors. eta vs tors. theta energy: -91.716 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1280.851192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.851192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.051192 (E_RNA) where: Base-Base interactions energy: -760.407 where: short stacking energy: -312.317 Base-Backbone interact. energy: -0.454 local terms energy: -320.191036 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -61.998 flat angles C4'-P-C4' energy: -70.348 flat angles P-C4'-P energy: -52.001 tors. eta vs tors. theta energy: -85.940 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1260.652601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.652601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.852601 (E_RNA) where: Base-Base interactions energy: -748.086 where: short stacking energy: -302.156 Base-Backbone interact. energy: -1.353 local terms energy: -311.414071 where: bonds (distance) C4'-P energy: -62.666 bonds (distance) P-C4' energy: -54.271 flat angles C4'-P-C4' energy: -66.144 flat angles P-C4'-P energy: -44.104 tors. eta vs tors. theta energy: -84.229 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1195.517171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.517171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.517171 (E_RNA) where: Base-Base interactions energy: -683.895 where: short stacking energy: -293.717 Base-Backbone interact. energy: -1.859 local terms energy: -311.763587 where: bonds (distance) C4'-P energy: -57.730 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -68.535 flat angles P-C4'-P energy: -41.521 tors. eta vs tors. theta energy: -87.751 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1190.014015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.014015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.814015 (E_RNA) where: Base-Base interactions energy: -716.643 where: short stacking energy: -285.196 Base-Backbone interact. energy: -0.895 local terms energy: -276.276314 where: bonds (distance) C4'-P energy: -52.272 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -81.645 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1174.400297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.400297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.600297 (E_RNA) where: Base-Base interactions energy: -690.242 where: short stacking energy: -266.715 Base-Backbone interact. energy: 0.231 local terms energy: -284.589027 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -52.599 flat angles C4'-P-C4' energy: -63.822 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -82.583 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1078.770308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.770308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.170308 (E_RNA) where: Base-Base interactions energy: -610.195 where: short stacking energy: -251.602 Base-Backbone interact. energy: -0.878 local terms energy: -275.097786 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -58.110 flat angles C4'-P-C4' energy: -67.020 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -70.083 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1041.594614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.594614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.194614 (E_RNA) where: Base-Base interactions energy: -575.812 where: short stacking energy: -226.400 Base-Backbone interact. energy: -1.414 local terms energy: -269.968529 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -56.865 flat angles C4'-P-C4' energy: -60.819 flat angles P-C4'-P energy: -45.716 tors. eta vs tors. theta energy: -58.891 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -978.623709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.623709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.623709 (E_RNA) where: Base-Base interactions energy: -581.436 where: short stacking energy: -242.932 Base-Backbone interact. energy: 3.826 local terms energy: -239.013731 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -60.416 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -962.025552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.025552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.625552 (E_RNA) where: Base-Base interactions energy: -551.699 where: short stacking energy: -206.943 Base-Backbone interact. energy: 0.516 local terms energy: -225.443003 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -51.501 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1324.405274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.405274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.605274 (E_RNA) where: Base-Base interactions energy: -788.680 where: short stacking energy: -332.074 Base-Backbone interact. energy: 0.208 local terms energy: -336.132597 where: bonds (distance) C4'-P energy: -55.167 bonds (distance) P-C4' energy: -67.398 flat angles C4'-P-C4' energy: -75.024 flat angles P-C4'-P energy: -46.232 tors. eta vs tors. theta energy: -92.313 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1267.695532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.695532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.095532 (E_RNA) where: Base-Base interactions energy: -760.034 where: short stacking energy: -312.320 Base-Backbone interact. energy: -0.612 local terms energy: -305.449342 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -56.153 flat angles C4'-P-C4' energy: -63.265 flat angles P-C4'-P energy: -50.708 tors. eta vs tors. theta energy: -89.055 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1260.227184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.227184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.427184 (E_RNA) where: Base-Base interactions energy: -748.313 where: short stacking energy: -305.260 Base-Backbone interact. energy: -1.551 local terms energy: -310.563073 where: bonds (distance) C4'-P energy: -61.973 bonds (distance) P-C4' energy: -57.651 flat angles C4'-P-C4' energy: -67.533 flat angles P-C4'-P energy: -42.526 tors. eta vs tors. theta energy: -80.880 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1207.331570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.331570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.731570 (E_RNA) where: Base-Base interactions energy: -723.860 where: short stacking energy: -288.048 Base-Backbone interact. energy: -1.680 local terms energy: -289.191181 where: bonds (distance) C4'-P energy: -60.490 bonds (distance) P-C4' energy: -53.355 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -39.122 tors. eta vs tors. theta energy: -82.499 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1201.933679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.933679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.933679 (E_RNA) where: Base-Base interactions energy: -720.477 where: short stacking energy: -283.213 Base-Backbone interact. energy: -1.780 local terms energy: -281.676666 where: bonds (distance) C4'-P energy: -59.337 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -39.010 tors. eta vs tors. theta energy: -74.174 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1184.970918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.970918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.170918 (E_RNA) where: Base-Base interactions energy: -705.049 where: short stacking energy: -296.785 Base-Backbone interact. energy: -2.379 local terms energy: -295.742940 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -63.194 flat angles P-C4'-P energy: -42.235 tors. eta vs tors. theta energy: -84.444 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1099.858539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.858539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.058539 (E_RNA) where: Base-Base interactions energy: -622.987 where: short stacking energy: -255.220 Base-Backbone interact. energy: -1.389 local terms energy: -284.682168 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -54.729 flat angles C4'-P-C4' energy: -57.972 flat angles P-C4'-P energy: -49.642 tors. eta vs tors. theta energy: -76.920 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1059.885258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.885258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.285258 (E_RNA) where: Base-Base interactions energy: -606.679 where: short stacking energy: -255.217 Base-Backbone interact. energy: -3.328 local terms energy: -257.278250 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -54.864 flat angles C4'-P-C4' energy: -58.731 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -64.303 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1017.177474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.177474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.377474 (E_RNA) where: Base-Base interactions energy: -579.829 where: short stacking energy: -229.955 Base-Backbone interact. energy: 4.381 local terms energy: -250.929893 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -62.502 flat angles C4'-P-C4' energy: -58.192 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -54.932 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -966.199579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.199579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.599579 (E_RNA) where: Base-Base interactions energy: -557.867 where: short stacking energy: -226.185 Base-Backbone interact. energy: 0.629 local terms energy: -243.361447 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -56.075 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1337.208791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.208791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.408791 (E_RNA) where: Base-Base interactions energy: -810.475 where: short stacking energy: -326.713 Base-Backbone interact. energy: -1.516 local terms energy: -325.417704 where: bonds (distance) C4'-P energy: -59.790 bonds (distance) P-C4' energy: -62.031 flat angles C4'-P-C4' energy: -69.128 flat angles P-C4'-P energy: -48.990 tors. eta vs tors. theta energy: -85.478 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1272.912995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.912995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.112995 (E_RNA) where: Base-Base interactions energy: -758.114 where: short stacking energy: -310.100 Base-Backbone interact. energy: -1.314 local terms energy: -313.685028 where: bonds (distance) C4'-P energy: -58.252 bonds (distance) P-C4' energy: -60.469 flat angles C4'-P-C4' energy: -62.131 flat angles P-C4'-P energy: -49.681 tors. eta vs tors. theta energy: -83.152 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1251.059351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.059351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.259351 (E_RNA) where: Base-Base interactions energy: -743.840 where: short stacking energy: -282.830 Base-Backbone interact. energy: 0.527 local terms energy: -307.946132 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -52.697 flat angles C4'-P-C4' energy: -73.475 flat angles P-C4'-P energy: -47.812 tors. eta vs tors. theta energy: -80.949 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1194.509972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.509972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.509972 (E_RNA) where: Base-Base interactions energy: -699.162 where: short stacking energy: -280.897 Base-Backbone interact. energy: -2.007 local terms energy: -295.340974 where: bonds (distance) C4'-P energy: -61.341 bonds (distance) P-C4' energy: -60.568 flat angles C4'-P-C4' energy: -61.304 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -73.808 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1158.368583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.368583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.168583 (E_RNA) where: Base-Base interactions energy: -679.232 where: short stacking energy: -285.441 Base-Backbone interact. energy: -0.475 local terms energy: -282.460630 where: bonds (distance) C4'-P energy: -52.005 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -63.620 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -80.929 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1148.623084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.623084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.623084 (E_RNA) where: Base-Base interactions energy: -681.521 where: short stacking energy: -261.606 Base-Backbone interact. energy: -2.491 local terms energy: -266.610934 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -57.576 flat angles P-C4'-P energy: -41.219 tors. eta vs tors. theta energy: -74.368 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1063.888697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.888697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.888697 (E_RNA) where: Base-Base interactions energy: -609.551 where: short stacking energy: -245.525 Base-Backbone interact. energy: 0.369 local terms energy: -265.707097 where: bonds (distance) C4'-P energy: -52.253 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -43.938 tors. eta vs tors. theta energy: -69.094 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1075.036784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.036784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.836784 (E_RNA) where: Base-Base interactions energy: -626.559 where: short stacking energy: -258.485 Base-Backbone interact. energy: -0.909 local terms energy: -260.368471 where: bonds (distance) C4'-P energy: -53.024 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -55.523 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -75.723 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -990.215075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.215075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.415075 (E_RNA) where: Base-Base interactions energy: -567.715 where: short stacking energy: -229.261 Base-Backbone interact. energy: -2.138 local terms energy: -229.562189 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -43.354 tors. eta vs tors. theta energy: -53.974 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -963.381841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.381841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.581841 (E_RNA) where: Base-Base interactions energy: -551.976 where: short stacking energy: -225.045 Base-Backbone interact. energy: -2.383 local terms energy: -245.222803 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -59.290 flat angles P-C4'-P energy: -44.006 tors. eta vs tors. theta energy: -57.993 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1335.568926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.568926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.568926 (E_RNA) where: Base-Base interactions energy: -805.591 where: short stacking energy: -323.213 Base-Backbone interact. energy: -2.825 local terms energy: -329.153469 where: bonds (distance) C4'-P energy: -59.404 bonds (distance) P-C4' energy: -59.950 flat angles C4'-P-C4' energy: -67.309 flat angles P-C4'-P energy: -52.841 tors. eta vs tors. theta energy: -89.649 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1278.620051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.620051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.620051 (E_RNA) where: Base-Base interactions energy: -758.966 where: short stacking energy: -297.913 Base-Backbone interact. energy: -2.050 local terms energy: -319.604292 where: bonds (distance) C4'-P energy: -62.106 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -66.033 flat angles P-C4'-P energy: -53.667 tors. eta vs tors. theta energy: -85.604 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1227.096842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.096842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.896842 (E_RNA) where: Base-Base interactions energy: -720.304 where: short stacking energy: -284.032 Base-Backbone interact. energy: -2.202 local terms energy: -308.391133 where: bonds (distance) C4'-P energy: -64.293 bonds (distance) P-C4' energy: -55.934 flat angles C4'-P-C4' energy: -67.279 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -77.909 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1229.063571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.063571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.463571 (E_RNA) where: Base-Base interactions energy: -728.819 where: short stacking energy: -289.114 Base-Backbone interact. energy: -0.707 local terms energy: -297.938154 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -55.032 flat angles C4'-P-C4' energy: -62.129 flat angles P-C4'-P energy: -45.861 tors. eta vs tors. theta energy: -88.009 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1184.395276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.395276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.395276 (E_RNA) where: Base-Base interactions energy: -705.974 where: short stacking energy: -278.802 Base-Backbone interact. energy: 1.265 local terms energy: -281.686754 where: bonds (distance) C4'-P energy: -51.402 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -56.302 flat angles P-C4'-P energy: -46.973 tors. eta vs tors. theta energy: -75.233 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1162.851505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.851505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.451505 (E_RNA) where: Base-Base interactions energy: -678.571 where: short stacking energy: -272.355 Base-Backbone interact. energy: -3.315 local terms energy: -286.564796 where: bonds (distance) C4'-P energy: -51.178 bonds (distance) P-C4' energy: -59.927 flat angles C4'-P-C4' energy: -57.844 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -80.794 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1107.598397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.598397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.598397 (E_RNA) where: Base-Base interactions energy: -675.645 where: short stacking energy: -263.896 Base-Backbone interact. energy: 2.442 local terms energy: -245.395223 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -73.790 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1050.574664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.574664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.774664 (E_RNA) where: Base-Base interactions energy: -595.465 where: short stacking energy: -258.525 Base-Backbone interact. energy: -0.466 local terms energy: -254.843591 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -56.329 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -73.512 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1033.016663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.016663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.416663 (E_RNA) where: Base-Base interactions energy: -611.051 where: short stacking energy: -247.298 Base-Backbone interact. energy: 2.858 local terms energy: -241.223572 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -56.218 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -64.675 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -907.562706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.562706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.762706 (E_RNA) where: Base-Base interactions energy: -511.046 where: short stacking energy: -208.520 Base-Backbone interact. energy: -0.870 local terms energy: -231.846240 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -53.369 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -61.002 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1325.930324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.930324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.530324 (E_RNA) where: Base-Base interactions energy: -807.116 where: short stacking energy: -318.071 Base-Backbone interact. energy: -4.937 local terms energy: -319.477728 where: bonds (distance) C4'-P energy: -51.141 bonds (distance) P-C4' energy: -60.953 flat angles C4'-P-C4' energy: -68.281 flat angles P-C4'-P energy: -51.905 tors. eta vs tors. theta energy: -87.197 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1287.679820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.679820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.679820 (E_RNA) where: Base-Base interactions energy: -767.897 where: short stacking energy: -320.605 Base-Backbone interact. energy: 0.520 local terms energy: -322.303289 where: bonds (distance) C4'-P energy: -64.080 bonds (distance) P-C4' energy: -64.634 flat angles C4'-P-C4' energy: -66.716 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -89.632 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1205.049824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.049824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.249824 (E_RNA) where: Base-Base interactions energy: -701.940 where: short stacking energy: -279.936 Base-Backbone interact. energy: -3.985 local terms energy: -299.324584 where: bonds (distance) C4'-P energy: -66.676 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -61.511 flat angles P-C4'-P energy: -43.504 tors. eta vs tors. theta energy: -84.084 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1218.866568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.866568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.066568 (E_RNA) where: Base-Base interactions energy: -707.092 where: short stacking energy: -276.961 Base-Backbone interact. energy: -0.945 local terms energy: -311.029404 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -69.539 flat angles P-C4'-P energy: -47.381 tors. eta vs tors. theta energy: -88.315 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1191.696448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.696448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.696448 (E_RNA) where: Base-Base interactions energy: -685.582 where: short stacking energy: -279.077 Base-Backbone interact. energy: -2.646 local terms energy: -314.469180 where: bonds (distance) C4'-P energy: -53.372 bonds (distance) P-C4' energy: -60.625 flat angles C4'-P-C4' energy: -65.269 flat angles P-C4'-P energy: -48.476 tors. eta vs tors. theta energy: -86.727 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1149.643286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.643286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.443286 (E_RNA) where: Base-Base interactions energy: -665.891 where: short stacking energy: -280.613 Base-Backbone interact. energy: -1.299 local terms energy: -286.252951 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -55.043 flat angles C4'-P-C4' energy: -56.012 flat angles P-C4'-P energy: -41.167 tors. eta vs tors. theta energy: -82.102 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1131.026500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.026500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.226500 (E_RNA) where: Base-Base interactions energy: -655.646 where: short stacking energy: -247.125 Base-Backbone interact. energy: -2.577 local terms energy: -273.003253 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -50.975 flat angles C4'-P-C4' energy: -56.284 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -73.206 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1015.853975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.853975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.453975 (E_RNA) where: Base-Base interactions energy: -588.416 where: short stacking energy: -233.018 Base-Backbone interact. energy: -1.973 local terms energy: -240.064781 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -38.255 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -997.831229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.831229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.231229 (E_RNA) where: Base-Base interactions energy: -582.889 where: short stacking energy: -240.708 Base-Backbone interact. energy: 4.409 local terms energy: -235.750841 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -61.206 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -59.625 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -931.441804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.441804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.441804 (E_RNA) where: Base-Base interactions energy: -545.279 where: short stacking energy: -232.484 Base-Backbone interact. energy: 1.022 local terms energy: -225.185220 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -55.264 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -57.637 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1316.097583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.097583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.297583 (E_RNA) where: Base-Base interactions energy: -777.502 where: short stacking energy: -326.199 Base-Backbone interact. energy: -0.970 local terms energy: -337.825148 where: bonds (distance) C4'-P energy: -58.372 bonds (distance) P-C4' energy: -59.660 flat angles C4'-P-C4' energy: -75.448 flat angles P-C4'-P energy: -52.808 tors. eta vs tors. theta energy: -91.537 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1271.327190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.327190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.327190 (E_RNA) where: Base-Base interactions energy: -762.736 where: short stacking energy: -311.079 Base-Backbone interact. energy: -2.025 local terms energy: -308.566160 where: bonds (distance) C4'-P energy: -59.014 bonds (distance) P-C4' energy: -58.556 flat angles C4'-P-C4' energy: -67.120 flat angles P-C4'-P energy: -40.799 tors. eta vs tors. theta energy: -83.076 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1235.046939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.046939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.046939 (E_RNA) where: Base-Base interactions energy: -727.875 where: short stacking energy: -300.452 Base-Backbone interact. energy: -2.237 local terms energy: -306.934979 where: bonds (distance) C4'-P energy: -59.230 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -65.101 flat angles P-C4'-P energy: -42.331 tors. eta vs tors. theta energy: -84.330 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1171.550347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.550347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.550347 (E_RNA) where: Base-Base interactions energy: -697.100 where: short stacking energy: -273.068 Base-Backbone interact. energy: -1.147 local terms energy: -275.302797 where: bonds (distance) C4'-P energy: -55.834 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -77.020 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1189.913429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.913429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.913429 (E_RNA) where: Base-Base interactions energy: -691.083 where: short stacking energy: -275.233 Base-Backbone interact. energy: -2.043 local terms energy: -298.788096 where: bonds (distance) C4'-P energy: -52.415 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -70.223 flat angles P-C4'-P energy: -44.643 tors. eta vs tors. theta energy: -78.222 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1202.448211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.448211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.448211 (E_RNA) where: Base-Base interactions energy: -704.028 where: short stacking energy: -275.706 Base-Backbone interact. energy: -0.551 local terms energy: -299.869510 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -65.534 flat angles C4'-P-C4' energy: -66.920 flat angles P-C4'-P energy: -46.302 tors. eta vs tors. theta energy: -80.661 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1118.281067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.281067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.481067 (E_RNA) where: Base-Base interactions energy: -641.677 where: short stacking energy: -254.754 Base-Backbone interact. energy: -0.376 local terms energy: -276.428499 where: bonds (distance) C4'-P energy: -55.094 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -60.663 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -68.979 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1029.048099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.048099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.648099 (E_RNA) where: Base-Base interactions energy: -573.157 where: short stacking energy: -239.875 Base-Backbone interact. energy: 1.062 local terms energy: -262.552826 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -62.454 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -62.852 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1023.168723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.168723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.768723 (E_RNA) where: Base-Base interactions energy: -576.789 where: short stacking energy: -226.245 Base-Backbone interact. energy: -1.495 local terms energy: -250.484716 where: bonds (distance) C4'-P energy: -52.821 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -40.785 tors. eta vs tors. theta energy: -61.133 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -941.833691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.833691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.233691 (E_RNA) where: Base-Base interactions energy: -519.382 where: short stacking energy: -217.530 Base-Backbone interact. energy: -1.713 local terms energy: -264.138807 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -58.474 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -44.691 tors. eta vs tors. theta energy: -56.919 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1307.969184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.969184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.369184 (E_RNA) where: Base-Base interactions energy: -783.819 where: short stacking energy: -313.186 Base-Backbone interact. energy: -0.837 local terms energy: -321.713338 where: bonds (distance) C4'-P energy: -57.616 bonds (distance) P-C4' energy: -60.079 flat angles C4'-P-C4' energy: -69.573 flat angles P-C4'-P energy: -43.069 tors. eta vs tors. theta energy: -91.376 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1279.338756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.338756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.538756 (E_RNA) where: Base-Base interactions energy: -757.863 where: short stacking energy: -302.337 Base-Backbone interact. energy: -0.750 local terms energy: -320.925920 where: bonds (distance) C4'-P energy: -58.313 bonds (distance) P-C4' energy: -62.678 flat angles C4'-P-C4' energy: -68.978 flat angles P-C4'-P energy: -46.970 tors. eta vs tors. theta energy: -83.987 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1241.658009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.658009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.458009 (E_RNA) where: Base-Base interactions energy: -733.683 where: short stacking energy: -304.410 Base-Backbone interact. energy: 0.995 local terms energy: -312.770214 where: bonds (distance) C4'-P energy: -57.094 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -68.584 flat angles P-C4'-P energy: -40.151 tors. eta vs tors. theta energy: -91.674 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1194.888727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.888727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.088727 (E_RNA) where: Base-Base interactions energy: -713.096 where: short stacking energy: -288.321 Base-Backbone interact. energy: -1.616 local terms energy: -280.376569 where: bonds (distance) C4'-P energy: -54.008 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -53.812 flat angles P-C4'-P energy: -43.412 tors. eta vs tors. theta energy: -80.887 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1196.081106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.081106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.281106 (E_RNA) where: Base-Base interactions energy: -688.960 where: short stacking energy: -274.327 Base-Backbone interact. energy: -1.076 local terms energy: -306.245311 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -60.749 flat angles C4'-P-C4' energy: -60.024 flat angles P-C4'-P energy: -53.362 tors. eta vs tors. theta energy: -78.744 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1150.979778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.979778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.179778 (E_RNA) where: Base-Base interactions energy: -679.632 where: short stacking energy: -272.010 Base-Backbone interact. energy: -0.509 local terms energy: -271.038556 where: bonds (distance) C4'-P energy: -52.373 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -60.883 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -66.821 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1134.725295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.725295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.525295 (E_RNA) where: Base-Base interactions energy: -666.104 where: short stacking energy: -264.632 Base-Backbone interact. energy: 3.793 local terms energy: -276.214345 where: bonds (distance) C4'-P energy: -60.300 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -60.456 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -77.946 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1069.233559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.233559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.233559 (E_RNA) where: Base-Base interactions energy: -622.227 where: short stacking energy: -269.365 Base-Backbone interact. energy: -1.005 local terms energy: -257.001615 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -60.234 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -70.329 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -994.026269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.026269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.426269 (E_RNA) where: Base-Base interactions energy: -558.635 where: short stacking energy: -219.046 Base-Backbone interact. energy: 0.061 local terms energy: -251.852926 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -44.574 tors. eta vs tors. theta energy: -64.439 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -930.615652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.615652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.815652 (E_RNA) where: Base-Base interactions energy: -520.455 where: short stacking energy: -213.375 Base-Backbone interact. energy: -1.293 local terms energy: -236.067092 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -54.906 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -54.537 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1290.424002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.424002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.224002 (E_RNA) where: Base-Base interactions energy: -778.389 where: short stacking energy: -315.919 Base-Backbone interact. energy: -1.681 local terms energy: -314.154215 where: bonds (distance) C4'-P energy: -55.536 bonds (distance) P-C4' energy: -61.193 flat angles C4'-P-C4' energy: -64.495 flat angles P-C4'-P energy: -47.805 tors. eta vs tors. theta energy: -85.125 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1291.791139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.791139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.991139 (E_RNA) where: Base-Base interactions energy: -769.621 where: short stacking energy: -308.417 Base-Backbone interact. energy: 1.151 local terms energy: -323.520597 where: bonds (distance) C4'-P energy: -61.287 bonds (distance) P-C4' energy: -59.965 flat angles C4'-P-C4' energy: -63.547 flat angles P-C4'-P energy: -45.348 tors. eta vs tors. theta energy: -93.373 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1258.722187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.722187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.122187 (E_RNA) where: Base-Base interactions energy: -739.690 where: short stacking energy: -307.351 Base-Backbone interact. energy: -2.412 local terms energy: -315.020490 where: bonds (distance) C4'-P energy: -57.019 bonds (distance) P-C4' energy: -58.512 flat angles C4'-P-C4' energy: -65.721 flat angles P-C4'-P energy: -42.612 tors. eta vs tors. theta energy: -91.157 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1188.553767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.553767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.753767 (E_RNA) where: Base-Base interactions energy: -698.783 where: short stacking energy: -286.278 Base-Backbone interact. energy: -2.611 local terms energy: -287.360049 where: bonds (distance) C4'-P energy: -51.165 bonds (distance) P-C4' energy: -59.244 flat angles C4'-P-C4' energy: -57.041 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -80.126 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1172.316829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.316829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.116829 (E_RNA) where: Base-Base interactions energy: -686.978 where: short stacking energy: -272.947 Base-Backbone interact. energy: -1.249 local terms energy: -287.889582 where: bonds (distance) C4'-P energy: -57.028 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -65.007 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -75.390 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1163.743694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.743694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.343694 (E_RNA) where: Base-Base interactions energy: -680.010 where: short stacking energy: -274.523 Base-Backbone interact. energy: -1.965 local terms energy: -287.368219 where: bonds (distance) C4'-P energy: -54.977 bonds (distance) P-C4' energy: -60.029 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -82.357 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1151.636718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.636718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.436718 (E_RNA) where: Base-Base interactions energy: -686.958 where: short stacking energy: -270.321 Base-Backbone interact. energy: -0.620 local terms energy: -267.858320 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -61.899 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -70.547 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1054.529952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.529952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.529952 (E_RNA) where: Base-Base interactions energy: -589.512 where: short stacking energy: -242.438 Base-Backbone interact. energy: -1.280 local terms energy: -265.738189 where: bonds (distance) C4'-P energy: -57.058 bonds (distance) P-C4' energy: -60.127 flat angles C4'-P-C4' energy: -54.467 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -59.977 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -977.007470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.007470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.007470 (E_RNA) where: Base-Base interactions energy: -556.272 where: short stacking energy: -226.243 Base-Backbone interact. energy: -0.530 local terms energy: -240.205661 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -59.842 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -63.509 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -952.888705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.888705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.088705 (E_RNA) where: Base-Base interactions energy: -530.339 where: short stacking energy: -217.928 Base-Backbone interact. energy: -0.409 local terms energy: -231.341169 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -43.530 flat angles C4'-P-C4' energy: -59.973 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1288.355029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.355029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.355029 (E_RNA) where: Base-Base interactions energy: -769.900 where: short stacking energy: -314.897 Base-Backbone interact. energy: -1.276 local terms energy: -319.179697 where: bonds (distance) C4'-P energy: -58.533 bonds (distance) P-C4' energy: -57.682 flat angles C4'-P-C4' energy: -67.344 flat angles P-C4'-P energy: -51.059 tors. eta vs tors. theta energy: -84.562 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1300.505904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.505904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.905904 (E_RNA) where: Base-Base interactions energy: -774.497 where: short stacking energy: -306.610 Base-Backbone interact. energy: -3.293 local terms energy: -321.116112 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -65.301 flat angles C4'-P-C4' energy: -73.874 flat angles P-C4'-P energy: -50.427 tors. eta vs tors. theta energy: -83.811 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1250.955810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.955810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.355810 (E_RNA) where: Base-Base interactions energy: -739.241 where: short stacking energy: -328.288 Base-Backbone interact. energy: -1.021 local terms energy: -309.093008 where: bonds (distance) C4'-P energy: -56.530 bonds (distance) P-C4' energy: -55.456 flat angles C4'-P-C4' energy: -66.628 flat angles P-C4'-P energy: -43.754 tors. eta vs tors. theta energy: -86.725 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1197.838498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.838498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.038498 (E_RNA) where: Base-Base interactions energy: -695.835 where: short stacking energy: -282.129 Base-Backbone interact. energy: -0.709 local terms energy: -301.493796 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -58.498 flat angles C4'-P-C4' energy: -70.629 flat angles P-C4'-P energy: -46.864 tors. eta vs tors. theta energy: -74.595 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1199.441264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.441264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.841264 (E_RNA) where: Base-Base interactions energy: -706.525 where: short stacking energy: -284.680 Base-Backbone interact. energy: -1.171 local terms energy: -299.145706 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -56.063 flat angles C4'-P-C4' energy: -64.616 flat angles P-C4'-P energy: -49.740 tors. eta vs tors. theta energy: -82.166 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1126.283391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.283391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.483391 (E_RNA) where: Base-Base interactions energy: -651.792 where: short stacking energy: -262.801 Base-Backbone interact. energy: -1.761 local terms energy: -272.930955 where: bonds (distance) C4'-P energy: -59.059 bonds (distance) P-C4' energy: -36.441 flat angles C4'-P-C4' energy: -61.402 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -74.727 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1064.345775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.345775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.745775 (E_RNA) where: Base-Base interactions energy: -605.725 where: short stacking energy: -248.925 Base-Backbone interact. energy: 0.919 local terms energy: -266.939506 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -58.090 flat angles C4'-P-C4' energy: -59.870 flat angles P-C4'-P energy: -41.915 tors. eta vs tors. theta energy: -63.869 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1038.605570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.605570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.405570 (E_RNA) where: Base-Base interactions energy: -586.343 where: short stacking energy: -242.219 Base-Backbone interact. energy: -1.030 local terms energy: -255.032493 where: bonds (distance) C4'-P energy: -50.722 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -67.143 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -994.492587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.492587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.492587 (E_RNA) where: Base-Base interactions energy: -564.244 where: short stacking energy: -246.367 Base-Backbone interact. energy: -0.626 local terms energy: -240.623157 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -60.067 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -61.499 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -942.777012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.777012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.977012 (E_RNA) where: Base-Base interactions energy: -534.766 where: short stacking energy: -204.437 Base-Backbone interact. energy: 4.623 local terms energy: -230.834262 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -53.379 flat angles C4'-P-C4' energy: -60.979 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -53.567 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1292.321947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.321947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.721947 (E_RNA) where: Base-Base interactions energy: -772.820 where: short stacking energy: -313.391 Base-Backbone interact. energy: -1.649 local terms energy: -325.252846 where: bonds (distance) C4'-P energy: -59.661 bonds (distance) P-C4' energy: -68.704 flat angles C4'-P-C4' energy: -67.993 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -86.461 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1283.127081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.127081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.127081 (E_RNA) where: Base-Base interactions energy: -785.699 where: short stacking energy: -323.931 Base-Backbone interact. energy: -1.756 local terms energy: -297.671713 where: bonds (distance) C4'-P energy: -52.310 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -66.948 flat angles P-C4'-P energy: -46.884 tors. eta vs tors. theta energy: -81.019 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1261.339396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.339396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.139396 (E_RNA) where: Base-Base interactions energy: -754.793 where: short stacking energy: -290.594 Base-Backbone interact. energy: -0.301 local terms energy: -310.045949 where: bonds (distance) C4'-P energy: -55.166 bonds (distance) P-C4' energy: -63.264 flat angles C4'-P-C4' energy: -65.890 flat angles P-C4'-P energy: -45.529 tors. eta vs tors. theta energy: -80.197 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1190.240426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.240426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.040426 (E_RNA) where: Base-Base interactions energy: -712.459 where: short stacking energy: -293.155 Base-Backbone interact. energy: 0.198 local terms energy: -281.779543 where: bonds (distance) C4'-P energy: -58.189 bonds (distance) P-C4' energy: -53.278 flat angles C4'-P-C4' energy: -57.363 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -75.690 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1192.267120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.267120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.067120 (E_RNA) where: Base-Base interactions energy: -682.935 where: short stacking energy: -271.931 Base-Backbone interact. energy: -1.318 local terms energy: -311.814444 where: bonds (distance) C4'-P energy: -53.163 bonds (distance) P-C4' energy: -61.292 flat angles C4'-P-C4' energy: -67.800 flat angles P-C4'-P energy: -44.473 tors. eta vs tors. theta energy: -85.086 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1138.331099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.331099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.131099 (E_RNA) where: Base-Base interactions energy: -657.549 where: short stacking energy: -259.456 Base-Backbone interact. energy: -1.267 local terms energy: -283.314366 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -54.425 flat angles C4'-P-C4' energy: -65.522 flat angles P-C4'-P energy: -49.677 tors. eta vs tors. theta energy: -65.669 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1056.497145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.497145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.897145 (E_RNA) where: Base-Base interactions energy: -620.717 where: short stacking energy: -252.064 Base-Backbone interact. energy: -1.929 local terms energy: -241.251265 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -51.806 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -61.637 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1043.838862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.838862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.038862 (E_RNA) where: Base-Base interactions energy: -585.608 where: short stacking energy: -228.657 Base-Backbone interact. energy: -1.361 local terms energy: -257.069100 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -60.598 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -58.740 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1016.730420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.730420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.730420 (E_RNA) where: Base-Base interactions energy: -576.044 where: short stacking energy: -229.842 Base-Backbone interact. energy: -1.198 local terms energy: -241.488837 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -46.474 tors. eta vs tors. theta energy: -59.227 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -974.609755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.609755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.209755 (E_RNA) where: Base-Base interactions energy: -540.430 where: short stacking energy: -213.181 Base-Backbone interact. energy: -2.021 local terms energy: -237.758720 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -41.462 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1294.912177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.912177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.512177 (E_RNA) where: Base-Base interactions energy: -763.474 where: short stacking energy: -320.334 Base-Backbone interact. energy: 0.323 local terms energy: -337.360477 where: bonds (distance) C4'-P energy: -60.298 bonds (distance) P-C4' energy: -67.358 flat angles C4'-P-C4' energy: -72.299 flat angles P-C4'-P energy: -53.411 tors. eta vs tors. theta energy: -83.994 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1261.741997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.741997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.141997 (E_RNA) where: Base-Base interactions energy: -728.735 where: short stacking energy: -294.322 Base-Backbone interact. energy: -3.708 local terms energy: -327.698376 where: bonds (distance) C4'-P energy: -62.487 bonds (distance) P-C4' energy: -64.100 flat angles C4'-P-C4' energy: -78.455 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -82.360 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1271.433643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.433643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.233643 (E_RNA) where: Base-Base interactions energy: -749.289 where: short stacking energy: -313.373 Base-Backbone interact. energy: -1.190 local terms energy: -324.754090 where: bonds (distance) C4'-P energy: -55.973 bonds (distance) P-C4' energy: -55.100 flat angles C4'-P-C4' energy: -68.212 flat angles P-C4'-P energy: -52.358 tors. eta vs tors. theta energy: -93.111 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1210.588734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.588734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.788734 (E_RNA) where: Base-Base interactions energy: -727.754 where: short stacking energy: -307.791 Base-Backbone interact. energy: -1.041 local terms energy: -281.993688 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -66.244 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -82.699 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1176.706602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.706602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.106602 (E_RNA) where: Base-Base interactions energy: -679.658 where: short stacking energy: -282.556 Base-Backbone interact. energy: 0.723 local terms energy: -296.171273 where: bonds (distance) C4'-P energy: -50.814 bonds (distance) P-C4' energy: -62.764 flat angles C4'-P-C4' energy: -64.399 flat angles P-C4'-P energy: -41.030 tors. eta vs tors. theta energy: -77.164 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1144.146318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.146318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.146318 (E_RNA) where: Base-Base interactions energy: -671.170 where: short stacking energy: -248.563 Base-Backbone interact. energy: -0.700 local terms energy: -274.275672 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -65.447 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -40.659 tors. eta vs tors. theta energy: -59.021 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1087.014576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.014576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.014576 (E_RNA) where: Base-Base interactions energy: -614.174 where: short stacking energy: -256.779 Base-Backbone interact. energy: -1.426 local terms energy: -273.414113 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -57.512 flat angles C4'-P-C4' energy: -62.924 flat angles P-C4'-P energy: -39.548 tors. eta vs tors. theta energy: -69.086 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1050.732984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.732984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.732984 (E_RNA) where: Base-Base interactions energy: -586.632 where: short stacking energy: -251.704 Base-Backbone interact. energy: -1.252 local terms energy: -264.849059 where: bonds (distance) C4'-P energy: -61.502 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -45.753 tors. eta vs tors. theta energy: -67.593 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1048.991283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.991283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.791283 (E_RNA) where: Base-Base interactions energy: -603.567 where: short stacking energy: -253.360 Base-Backbone interact. energy: -0.501 local terms energy: -248.723590 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -62.358 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -68.863 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -961.567226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.567226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.767226 (E_RNA) where: Base-Base interactions energy: -553.313 where: short stacking energy: -215.646 Base-Backbone interact. energy: 1.413 local terms energy: -227.867582 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -52.736 flat angles P-C4'-P energy: -43.248 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1305.681827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.681827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.881827 (E_RNA) where: Base-Base interactions energy: -781.779 where: short stacking energy: -316.232 Base-Backbone interact. energy: -2.605 local terms energy: -321.497963 where: bonds (distance) C4'-P energy: -56.932 bonds (distance) P-C4' energy: -58.990 flat angles C4'-P-C4' energy: -71.019 flat angles P-C4'-P energy: -50.186 tors. eta vs tors. theta energy: -84.370 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1279.810649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.810649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.610649 (E_RNA) where: Base-Base interactions energy: -765.395 where: short stacking energy: -312.913 Base-Backbone interact. energy: -2.123 local terms energy: -316.092195 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -64.275 flat angles C4'-P-C4' energy: -64.448 flat angles P-C4'-P energy: -49.350 tors. eta vs tors. theta energy: -85.624 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1206.803209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.803209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.203209 (E_RNA) where: Base-Base interactions energy: -703.092 where: short stacking energy: -290.070 Base-Backbone interact. energy: 0.184 local terms energy: -302.294459 where: bonds (distance) C4'-P energy: -54.819 bonds (distance) P-C4' energy: -57.363 flat angles C4'-P-C4' energy: -68.436 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -79.908 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1234.048581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.048581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.648581 (E_RNA) where: Base-Base interactions energy: -744.549 where: short stacking energy: -288.864 Base-Backbone interact. energy: -1.606 local terms energy: -293.493175 where: bonds (distance) C4'-P energy: -58.915 bonds (distance) P-C4' energy: -59.126 flat angles C4'-P-C4' energy: -59.401 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -86.842 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1187.608435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.608435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.008435 (E_RNA) where: Base-Base interactions energy: -701.290 where: short stacking energy: -276.918 Base-Backbone interact. energy: 3.178 local terms energy: -287.895713 where: bonds (distance) C4'-P energy: -52.748 bonds (distance) P-C4' energy: -55.068 flat angles C4'-P-C4' energy: -58.593 flat angles P-C4'-P energy: -42.272 tors. eta vs tors. theta energy: -79.215 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1133.629629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.629629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.629629 (E_RNA) where: Base-Base interactions energy: -666.281 where: short stacking energy: -266.275 Base-Backbone interact. energy: -0.485 local terms energy: -268.863982 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -58.578 flat angles P-C4'-P energy: -43.801 tors. eta vs tors. theta energy: -74.839 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1068.173655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.173655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.573655 (E_RNA) where: Base-Base interactions energy: -597.198 where: short stacking energy: -241.901 Base-Backbone interact. energy: -2.063 local terms energy: -267.312208 where: bonds (distance) C4'-P energy: -54.534 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -56.570 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -67.018 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1067.493755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.493755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.293755 (E_RNA) where: Base-Base interactions energy: -592.016 where: short stacking energy: -232.164 Base-Backbone interact. energy: -2.710 local terms energy: -276.567995 where: bonds (distance) C4'-P energy: -59.483 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -61.251 flat angles P-C4'-P energy: -38.139 tors. eta vs tors. theta energy: -64.706 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1054.082088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.082088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.882088 (E_RNA) where: Base-Base interactions energy: -605.175 where: short stacking energy: -229.355 Base-Backbone interact. energy: -0.338 local terms energy: -252.368953 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -57.584 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -61.973 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -964.798423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.798423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.598423 (E_RNA) where: Base-Base interactions energy: -561.255 where: short stacking energy: -226.206 Base-Backbone interact. energy: 1.219 local terms energy: -208.562585 where: bonds (distance) C4'-P energy: -52.959 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1302.883335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.883335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.883335 (E_RNA) where: Base-Base interactions energy: -791.412 where: short stacking energy: -320.390 Base-Backbone interact. energy: 0.408 local terms energy: -313.879895 where: bonds (distance) C4'-P energy: -52.583 bonds (distance) P-C4' energy: -57.649 flat angles C4'-P-C4' energy: -67.105 flat angles P-C4'-P energy: -50.561 tors. eta vs tors. theta energy: -85.981 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1252.038585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.038585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.238585 (E_RNA) where: Base-Base interactions energy: -725.413 where: short stacking energy: -289.258 Base-Backbone interact. energy: -1.666 local terms energy: -325.159787 where: bonds (distance) C4'-P energy: -58.483 bonds (distance) P-C4' energy: -62.766 flat angles C4'-P-C4' energy: -73.817 flat angles P-C4'-P energy: -46.290 tors. eta vs tors. theta energy: -83.804 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1210.291818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.291818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.091818 (E_RNA) where: Base-Base interactions energy: -705.027 where: short stacking energy: -282.864 Base-Backbone interact. energy: -1.970 local terms energy: -307.094967 where: bonds (distance) C4'-P energy: -56.111 bonds (distance) P-C4' energy: -57.438 flat angles C4'-P-C4' energy: -71.619 flat angles P-C4'-P energy: -39.552 tors. eta vs tors. theta energy: -82.376 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1265.628618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.628618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.028618 (E_RNA) where: Base-Base interactions energy: -775.584 where: short stacking energy: -306.971 Base-Backbone interact. energy: 0.821 local terms energy: -298.266256 where: bonds (distance) C4'-P energy: -55.281 bonds (distance) P-C4' energy: -54.436 flat angles C4'-P-C4' energy: -66.062 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -82.115 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1166.006700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.006700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.006700 (E_RNA) where: Base-Base interactions energy: -684.748 where: short stacking energy: -261.365 Base-Backbone interact. energy: -0.889 local terms energy: -282.369065 where: bonds (distance) C4'-P energy: -53.889 bonds (distance) P-C4' energy: -55.989 flat angles C4'-P-C4' energy: -62.678 flat angles P-C4'-P energy: -43.458 tors. eta vs tors. theta energy: -66.355 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1121.179147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.179147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.579147 (E_RNA) where: Base-Base interactions energy: -640.551 where: short stacking energy: -279.691 Base-Backbone interact. energy: -2.724 local terms energy: -276.304380 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -57.210 flat angles P-C4'-P energy: -52.139 tors. eta vs tors. theta energy: -74.910 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1071.318044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.318044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.318044 (E_RNA) where: Base-Base interactions energy: -619.654 where: short stacking energy: -247.495 Base-Backbone interact. energy: -2.214 local terms energy: -251.450325 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -60.551 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -60.539 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1051.320747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.320747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.320747 (E_RNA) where: Base-Base interactions energy: -592.440 where: short stacking energy: -250.025 Base-Backbone interact. energy: 1.786 local terms energy: -262.666054 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -60.923 flat angles C4'-P-C4' energy: -65.762 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -68.458 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1028.791708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.791708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.191708 (E_RNA) where: Base-Base interactions energy: -587.628 where: short stacking energy: -230.663 Base-Backbone interact. energy: -1.188 local terms energy: -247.375582 where: bonds (distance) C4'-P energy: -61.059 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -61.605 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -973.293230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.293230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.493230 (E_RNA) where: Base-Base interactions energy: -536.837 where: short stacking energy: -226.328 Base-Backbone interact. energy: -2.188 local terms energy: -252.467442 where: bonds (distance) C4'-P energy: -61.364 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -38.676 tors. eta vs tors. theta energy: -59.347 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1309.293237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.293237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.693237 (E_RNA) where: Base-Base interactions energy: -783.266 where: short stacking energy: -311.266 Base-Backbone interact. energy: -1.108 local terms energy: -332.318939 where: bonds (distance) C4'-P energy: -68.331 bonds (distance) P-C4' energy: -61.797 flat angles C4'-P-C4' energy: -65.955 flat angles P-C4'-P energy: -50.843 tors. eta vs tors. theta energy: -85.394 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1262.900329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.900329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.300329 (E_RNA) where: Base-Base interactions energy: -724.197 where: short stacking energy: -295.558 Base-Backbone interact. energy: -1.293 local terms energy: -335.810308 where: bonds (distance) C4'-P energy: -58.861 bonds (distance) P-C4' energy: -66.342 flat angles C4'-P-C4' energy: -75.343 flat angles P-C4'-P energy: -48.135 tors. eta vs tors. theta energy: -87.131 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1278.829424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.829424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.029424 (E_RNA) where: Base-Base interactions energy: -754.556 where: short stacking energy: -300.415 Base-Backbone interact. energy: -0.715 local terms energy: -323.758271 where: bonds (distance) C4'-P energy: -52.365 bonds (distance) P-C4' energy: -56.989 flat angles C4'-P-C4' energy: -73.218 flat angles P-C4'-P energy: -50.819 tors. eta vs tors. theta energy: -90.367 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1194.748728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.748728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.948728 (E_RNA) where: Base-Base interactions energy: -705.740 where: short stacking energy: -293.711 Base-Backbone interact. energy: -1.652 local terms energy: -287.556607 where: bonds (distance) C4'-P energy: -53.944 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -56.728 flat angles P-C4'-P energy: -41.492 tors. eta vs tors. theta energy: -81.890 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1106.331572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.331572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.331572 (E_RNA) where: Base-Base interactions energy: -629.928 where: short stacking energy: -254.424 Base-Backbone interact. energy: 0.878 local terms energy: -279.281156 where: bonds (distance) C4'-P energy: -60.078 bonds (distance) P-C4' energy: -63.360 flat angles C4'-P-C4' energy: -62.211 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -61.595 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1090.003334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.003334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.603334 (E_RNA) where: Base-Base interactions energy: -624.106 where: short stacking energy: -244.765 Base-Backbone interact. energy: -3.239 local terms energy: -268.258807 where: bonds (distance) C4'-P energy: -60.681 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -58.185 flat angles P-C4'-P energy: -42.149 tors. eta vs tors. theta energy: -56.456 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1066.373683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.373683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.773683 (E_RNA) where: Base-Base interactions energy: -603.705 where: short stacking energy: -253.672 Base-Backbone interact. energy: -2.054 local terms energy: -259.014118 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -51.362 flat angles C4'-P-C4' energy: -60.774 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -61.935 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1078.615811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.615811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.415811 (E_RNA) where: Base-Base interactions energy: -607.534 where: short stacking energy: -249.994 Base-Backbone interact. energy: -0.707 local terms energy: -274.174760 where: bonds (distance) C4'-P energy: -52.801 bonds (distance) P-C4' energy: -66.667 flat angles C4'-P-C4' energy: -55.457 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -63.167 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1007.284488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.284488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.284488 (E_RNA) where: Base-Base interactions energy: -567.005 where: short stacking energy: -239.175 Base-Backbone interact. energy: 0.050 local terms energy: -242.330244 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -45.791 tors. eta vs tors. theta energy: -55.139 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -962.423686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.423686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.623686 (E_RNA) where: Base-Base interactions energy: -555.339 where: short stacking energy: -238.355 Base-Backbone interact. energy: 3.869 local terms energy: -229.154041 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -54.122 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1302.990134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.990134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.390134 (E_RNA) where: Base-Base interactions energy: -780.193 where: short stacking energy: -326.205 Base-Backbone interact. energy: -1.335 local terms energy: -319.861947 where: bonds (distance) C4'-P energy: -56.182 bonds (distance) P-C4' energy: -62.529 flat angles C4'-P-C4' energy: -63.489 flat angles P-C4'-P energy: -54.734 tors. eta vs tors. theta energy: -82.928 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1290.565878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.565878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.965878 (E_RNA) where: Base-Base interactions energy: -774.218 where: short stacking energy: -317.780 Base-Backbone interact. energy: 2.550 local terms energy: -317.297722 where: bonds (distance) C4'-P energy: -59.961 bonds (distance) P-C4' energy: -59.102 flat angles C4'-P-C4' energy: -64.650 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -92.159 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1247.508739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.508739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.708739 (E_RNA) where: Base-Base interactions energy: -749.241 where: short stacking energy: -302.549 Base-Backbone interact. energy: -0.746 local terms energy: -297.722058 where: bonds (distance) C4'-P energy: -57.428 bonds (distance) P-C4' energy: -53.065 flat angles C4'-P-C4' energy: -64.123 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -82.789 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1188.110736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.110736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.310736 (E_RNA) where: Base-Base interactions energy: -704.241 where: short stacking energy: -282.261 Base-Backbone interact. energy: 1.876 local terms energy: -285.944909 where: bonds (distance) C4'-P energy: -60.336 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -40.899 tors. eta vs tors. theta energy: -78.974 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1190.710988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.710988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.310988 (E_RNA) where: Base-Base interactions energy: -679.017 where: short stacking energy: -277.921 Base-Backbone interact. energy: -2.329 local terms energy: -314.965567 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -63.813 flat angles C4'-P-C4' energy: -70.441 flat angles P-C4'-P energy: -45.885 tors. eta vs tors. theta energy: -82.108 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1134.447742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.447742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.447742 (E_RNA) where: Base-Base interactions energy: -664.363 where: short stacking energy: -287.040 Base-Backbone interact. energy: -1.116 local terms energy: -270.968994 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -56.380 flat angles C4'-P-C4' energy: -62.452 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -75.322 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1086.639629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.639629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.239629 (E_RNA) where: Base-Base interactions energy: -618.637 where: short stacking energy: -256.950 Base-Backbone interact. energy: -0.446 local terms energy: -273.156597 where: bonds (distance) C4'-P energy: -55.718 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -56.792 flat angles P-C4'-P energy: -46.068 tors. eta vs tors. theta energy: -63.096 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1066.520207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.520207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.120207 (E_RNA) where: Base-Base interactions energy: -622.472 where: short stacking energy: -238.829 Base-Backbone interact. energy: 0.470 local terms energy: -259.118694 where: bonds (distance) C4'-P energy: -50.433 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -62.451 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -61.180 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1031.742409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.742409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.542409 (E_RNA) where: Base-Base interactions energy: -570.028 where: short stacking energy: -239.933 Base-Backbone interact. energy: -1.582 local terms energy: -263.931638 where: bonds (distance) C4'-P energy: -56.624 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -58.645 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -60.993 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -932.860442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.860442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.860442 (E_RNA) where: Base-Base interactions energy: -516.086 where: short stacking energy: -210.100 Base-Backbone interact. energy: 0.880 local terms energy: -228.654872 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -51.512 flat angles C4'-P-C4' energy: -52.148 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -52.394 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1305.643666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.643666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.643666 (E_RNA) where: Base-Base interactions energy: -773.135 where: short stacking energy: -302.431 Base-Backbone interact. energy: -0.793 local terms energy: -333.715171 where: bonds (distance) C4'-P energy: -63.930 bonds (distance) P-C4' energy: -73.101 flat angles C4'-P-C4' energy: -65.577 flat angles P-C4'-P energy: -48.089 tors. eta vs tors. theta energy: -83.019 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1264.123070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.123070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.123070 (E_RNA) where: Base-Base interactions energy: -745.524 where: short stacking energy: -298.585 Base-Backbone interact. energy: -0.806 local terms energy: -319.792744 where: bonds (distance) C4'-P energy: -59.809 bonds (distance) P-C4' energy: -63.807 flat angles C4'-P-C4' energy: -72.022 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -86.967 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1247.426560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.426560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.626560 (E_RNA) where: Base-Base interactions energy: -741.198 where: short stacking energy: -301.843 Base-Backbone interact. energy: 1.660 local terms energy: -308.088739 where: bonds (distance) C4'-P energy: -58.485 bonds (distance) P-C4' energy: -63.345 flat angles C4'-P-C4' energy: -70.708 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -80.826 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1194.407803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.407803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.007803 (E_RNA) where: Base-Base interactions energy: -694.527 where: short stacking energy: -285.329 Base-Backbone interact. energy: 3.074 local terms energy: -308.554932 where: bonds (distance) C4'-P energy: -55.929 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -72.411 flat angles P-C4'-P energy: -45.194 tors. eta vs tors. theta energy: -81.443 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1208.754501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.754501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.954501 (E_RNA) where: Base-Base interactions energy: -718.881 where: short stacking energy: -279.457 Base-Backbone interact. energy: 2.340 local terms energy: -292.413528 where: bonds (distance) C4'-P energy: -58.807 bonds (distance) P-C4' energy: -56.972 flat angles C4'-P-C4' energy: -59.664 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -81.225 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1151.022575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.022575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.422575 (E_RNA) where: Base-Base interactions energy: -642.182 where: short stacking energy: -271.192 Base-Backbone interact. energy: -1.664 local terms energy: -305.576166 where: bonds (distance) C4'-P energy: -56.755 bonds (distance) P-C4' energy: -62.137 flat angles C4'-P-C4' energy: -63.818 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -84.151 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1067.034075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.034075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.234075 (E_RNA) where: Base-Base interactions energy: -610.774 where: short stacking energy: -239.509 Base-Backbone interact. energy: -1.141 local terms energy: -264.318894 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -58.949 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -63.233 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1043.272201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.272201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.872201 (E_RNA) where: Base-Base interactions energy: -586.542 where: short stacking energy: -211.947 Base-Backbone interact. energy: -0.905 local terms energy: -261.425716 where: bonds (distance) C4'-P energy: -53.433 bonds (distance) P-C4' energy: -57.139 flat angles C4'-P-C4' energy: -64.476 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -56.787 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -997.178729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.178729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.178729 (E_RNA) where: Base-Base interactions energy: -561.673 where: short stacking energy: -224.981 Base-Backbone interact. energy: -0.423 local terms energy: -237.082101 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -54.871 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -934.903624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.903624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.103624 (E_RNA) where: Base-Base interactions energy: -522.112 where: short stacking energy: -205.247 Base-Backbone interact. energy: -1.451 local terms energy: -220.540659 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -56.600 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1318.047130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.047130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.847130 (E_RNA) where: Base-Base interactions energy: -796.475 where: short stacking energy: -321.142 Base-Backbone interact. energy: -1.901 local terms energy: -323.471560 where: bonds (distance) C4'-P energy: -62.926 bonds (distance) P-C4' energy: -62.564 flat angles C4'-P-C4' energy: -67.659 flat angles P-C4'-P energy: -46.382 tors. eta vs tors. theta energy: -83.940 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1292.685895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.685895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.085895 (E_RNA) where: Base-Base interactions energy: -776.601 where: short stacking energy: -308.860 Base-Backbone interact. energy: 1.046 local terms energy: -315.531429 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -63.249 flat angles C4'-P-C4' energy: -67.703 flat angles P-C4'-P energy: -48.918 tors. eta vs tors. theta energy: -83.956 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1243.136357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.136357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.136357 (E_RNA) where: Base-Base interactions energy: -736.415 where: short stacking energy: -304.535 Base-Backbone interact. energy: 0.669 local terms energy: -309.390831 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -57.507 flat angles C4'-P-C4' energy: -65.220 flat angles P-C4'-P energy: -50.122 tors. eta vs tors. theta energy: -88.965 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1208.221153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.221153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.621153 (E_RNA) where: Base-Base interactions energy: -724.148 where: short stacking energy: -288.046 Base-Backbone interact. energy: -1.153 local terms energy: -290.320895 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -55.279 flat angles C4'-P-C4' energy: -61.712 flat angles P-C4'-P energy: -45.214 tors. eta vs tors. theta energy: -76.150 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1179.370342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.370342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.770342 (E_RNA) where: Base-Base interactions energy: -681.482 where: short stacking energy: -276.126 Base-Backbone interact. energy: 3.551 local terms energy: -308.838893 where: bonds (distance) C4'-P energy: -65.080 bonds (distance) P-C4' energy: -55.639 flat angles C4'-P-C4' energy: -58.870 flat angles P-C4'-P energy: -42.761 tors. eta vs tors. theta energy: -86.490 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1189.422561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.422561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.222561 (E_RNA) where: Base-Base interactions energy: -710.454 where: short stacking energy: -287.640 Base-Backbone interact. energy: -1.456 local terms energy: -281.312594 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -71.607 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -82.580 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1131.804674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.804674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.804674 (E_RNA) where: Base-Base interactions energy: -655.478 where: short stacking energy: -273.821 Base-Backbone interact. energy: -1.358 local terms energy: -276.968641 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -58.742 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -73.881 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1049.607791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.607791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.807791 (E_RNA) where: Base-Base interactions energy: -583.093 where: short stacking energy: -237.588 Base-Backbone interact. energy: -1.514 local terms energy: -265.200663 where: bonds (distance) C4'-P energy: -50.151 bonds (distance) P-C4' energy: -55.453 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -67.408 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1084.974372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.974372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.974372 (E_RNA) where: Base-Base interactions energy: -625.159 where: short stacking energy: -247.076 Base-Backbone interact. energy: -0.602 local terms energy: -270.212988 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -58.771 flat angles P-C4'-P energy: -42.532 tors. eta vs tors. theta energy: -70.174 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -954.161203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.161203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.961203 (E_RNA) where: Base-Base interactions energy: -522.440 where: short stacking energy: -207.120 Base-Backbone interact. energy: -0.758 local terms energy: -243.762685 where: bonds (distance) C4'-P energy: -59.522 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -58.187 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1306.387303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.387303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.387303 (E_RNA) where: Base-Base interactions energy: -787.609 where: short stacking energy: -324.267 Base-Backbone interact. energy: -2.247 local terms energy: -318.530922 where: bonds (distance) C4'-P energy: -56.125 bonds (distance) P-C4' energy: -58.903 flat angles C4'-P-C4' energy: -70.770 flat angles P-C4'-P energy: -42.654 tors. eta vs tors. theta energy: -90.079 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1258.387158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.387158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.787158 (E_RNA) where: Base-Base interactions energy: -753.916 where: short stacking energy: -313.676 Base-Backbone interact. energy: -1.804 local terms energy: -301.067656 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -68.602 flat angles C4'-P-C4' energy: -57.013 flat angles P-C4'-P energy: -44.383 tors. eta vs tors. theta energy: -80.807 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1225.726123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.726123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.526123 (E_RNA) where: Base-Base interactions energy: -718.240 where: short stacking energy: -282.334 Base-Backbone interact. energy: -1.987 local terms energy: -309.298548 where: bonds (distance) C4'-P energy: -64.757 bonds (distance) P-C4' energy: -56.032 flat angles C4'-P-C4' energy: -57.980 flat angles P-C4'-P energy: -48.991 tors. eta vs tors. theta energy: -81.538 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1218.010762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.010762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.210762 (E_RNA) where: Base-Base interactions energy: -695.279 where: short stacking energy: -290.776 Base-Backbone interact. energy: -2.406 local terms energy: -320.525523 where: bonds (distance) C4'-P energy: -62.610 bonds (distance) P-C4' energy: -69.387 flat angles C4'-P-C4' energy: -62.997 flat angles P-C4'-P energy: -48.863 tors. eta vs tors. theta energy: -76.668 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1221.532919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.532919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.132919 (E_RNA) where: Base-Base interactions energy: -722.900 where: short stacking energy: -306.018 Base-Backbone interact. energy: 1.453 local terms energy: -305.685113 where: bonds (distance) C4'-P energy: -51.508 bonds (distance) P-C4' energy: -55.443 flat angles C4'-P-C4' energy: -64.110 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -93.323 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1092.993556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.993556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.393556 (E_RNA) where: Base-Base interactions energy: -632.010 where: short stacking energy: -263.574 Base-Backbone interact. energy: 1.247 local terms energy: -260.629770 where: bonds (distance) C4'-P energy: -54.174 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -58.316 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -74.076 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1093.611274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.611274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.211274 (E_RNA) where: Base-Base interactions energy: -615.566 where: short stacking energy: -248.849 Base-Backbone interact. energy: -1.375 local terms energy: -282.270273 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -61.154 flat angles C4'-P-C4' energy: -59.112 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -75.545 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1074.182554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.182554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.382554 (E_RNA) where: Base-Base interactions energy: -619.084 where: short stacking energy: -243.447 Base-Backbone interact. energy: 0.184 local terms energy: -255.482251 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -51.867 flat angles C4'-P-C4' energy: -57.041 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -66.140 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -994.279859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.279859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.279859 (E_RNA) where: Base-Base interactions energy: -550.839 where: short stacking energy: -219.514 Base-Backbone interact. energy: 0.859 local terms energy: -246.300272 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -55.628 flat angles C4'-P-C4' energy: -62.810 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1008.893370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.893370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.493370 (E_RNA) where: Base-Base interactions energy: -590.780 where: short stacking energy: -237.548 Base-Backbone interact. energy: -2.340 local terms energy: -221.373660 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -56.940 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -59.465 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1313.583627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.583627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.983627 (E_RNA) where: Base-Base interactions energy: -779.872 where: short stacking energy: -317.672 Base-Backbone interact. energy: 0.048 local terms energy: -341.159518 where: bonds (distance) C4'-P energy: -64.071 bonds (distance) P-C4' energy: -65.330 flat angles C4'-P-C4' energy: -72.165 flat angles P-C4'-P energy: -48.180 tors. eta vs tors. theta energy: -91.413 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1263.777692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.777692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.977692 (E_RNA) where: Base-Base interactions energy: -749.083 where: short stacking energy: -310.251 Base-Backbone interact. energy: -0.628 local terms energy: -314.265782 where: bonds (distance) C4'-P energy: -59.894 bonds (distance) P-C4' energy: -62.036 flat angles C4'-P-C4' energy: -65.802 flat angles P-C4'-P energy: -49.097 tors. eta vs tors. theta energy: -77.436 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1235.204323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.204323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.604323 (E_RNA) where: Base-Base interactions energy: -725.916 where: short stacking energy: -306.386 Base-Backbone interact. energy: 1.043 local terms energy: -317.731478 where: bonds (distance) C4'-P energy: -54.926 bonds (distance) P-C4' energy: -62.608 flat angles C4'-P-C4' energy: -63.274 flat angles P-C4'-P energy: -50.180 tors. eta vs tors. theta energy: -86.743 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1210.115425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.115425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.115425 (E_RNA) where: Base-Base interactions energy: -712.068 where: short stacking energy: -297.761 Base-Backbone interact. energy: -2.750 local terms energy: -297.297859 where: bonds (distance) C4'-P energy: -55.639 bonds (distance) P-C4' energy: -55.624 flat angles C4'-P-C4' energy: -62.360 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -92.581 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1209.852634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.852634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.052634 (E_RNA) where: Base-Base interactions energy: -701.622 where: short stacking energy: -287.934 Base-Backbone interact. energy: -1.578 local terms energy: -306.852112 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -55.290 flat angles C4'-P-C4' energy: -66.490 flat angles P-C4'-P energy: -47.997 tors. eta vs tors. theta energy: -87.363 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1174.987699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.987699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.587699 (E_RNA) where: Base-Base interactions energy: -698.155 where: short stacking energy: -276.990 Base-Backbone interact. energy: -1.763 local terms energy: -280.669064 where: bonds (distance) C4'-P energy: -53.530 bonds (distance) P-C4' energy: -57.588 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -76.630 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1054.077423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.077423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.077423 (E_RNA) where: Base-Base interactions energy: -598.364 where: short stacking energy: -244.472 Base-Backbone interact. energy: 3.242 local terms energy: -260.954710 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -57.463 flat angles C4'-P-C4' energy: -63.319 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -58.486 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1081.062089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.062089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.262089 (E_RNA) where: Base-Base interactions energy: -608.422 where: short stacking energy: -255.929 Base-Backbone interact. energy: -1.234 local terms energy: -271.606255 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -58.331 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -78.960 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1009.299839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.299839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.099839 (E_RNA) where: Base-Base interactions energy: -587.474 where: short stacking energy: -229.140 Base-Backbone interact. energy: 0.021 local terms energy: -234.647640 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -62.339 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -999.728046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.728046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.328046 (E_RNA) where: Base-Base interactions energy: -577.622 where: short stacking energy: -225.308 Base-Backbone interact. energy: 3.960 local terms energy: -231.666080 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -57.441 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -59.712 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1325.100288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.100288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.300288 (E_RNA) where: Base-Base interactions energy: -805.600 where: short stacking energy: -311.482 Base-Backbone interact. energy: -0.980 local terms energy: -318.719916 where: bonds (distance) C4'-P energy: -58.192 bonds (distance) P-C4' energy: -55.297 flat angles C4'-P-C4' energy: -64.414 flat angles P-C4'-P energy: -49.251 tors. eta vs tors. theta energy: -91.565 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1271.881253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.881253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.481253 (E_RNA) where: Base-Base interactions energy: -754.728 where: short stacking energy: -301.525 Base-Backbone interact. energy: -0.146 local terms energy: -322.607518 where: bonds (distance) C4'-P energy: -59.674 bonds (distance) P-C4' energy: -62.376 flat angles C4'-P-C4' energy: -75.088 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -82.935 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1240.399705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.399705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.399705 (E_RNA) where: Base-Base interactions energy: -735.542 where: short stacking energy: -297.000 Base-Backbone interact. energy: 1.049 local terms energy: -307.906950 where: bonds (distance) C4'-P energy: -52.711 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -61.603 flat angles P-C4'-P energy: -57.868 tors. eta vs tors. theta energy: -84.624 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1184.831939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.831939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.831939 (E_RNA) where: Base-Base interactions energy: -700.363 where: short stacking energy: -275.893 Base-Backbone interact. energy: -1.133 local terms energy: -285.336142 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -62.465 flat angles C4'-P-C4' energy: -61.553 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -70.402 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1184.943852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.943852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.543852 (E_RNA) where: Base-Base interactions energy: -719.867 where: short stacking energy: -288.718 Base-Backbone interact. energy: 1.331 local terms energy: -272.008399 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -70.138 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -86.551 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1178.232800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.232800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.432800 (E_RNA) where: Base-Base interactions energy: -682.277 where: short stacking energy: -264.711 Base-Backbone interact. energy: 0.619 local terms energy: -296.774409 where: bonds (distance) C4'-P energy: -53.735 bonds (distance) P-C4' energy: -60.799 flat angles C4'-P-C4' energy: -62.545 flat angles P-C4'-P energy: -41.438 tors. eta vs tors. theta energy: -78.258 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1087.117505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.117505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.517505 (E_RNA) where: Base-Base interactions energy: -641.656 where: short stacking energy: -261.458 Base-Backbone interact. energy: -1.302 local terms energy: -251.558945 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -58.266 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -67.275 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1015.663279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.663279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.463279 (E_RNA) where: Base-Base interactions energy: -574.736 where: short stacking energy: -231.896 Base-Backbone interact. energy: -0.660 local terms energy: -244.067300 where: bonds (distance) C4'-P energy: -50.947 bonds (distance) P-C4' energy: -54.847 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -53.398 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1023.129041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.129041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.729041 (E_RNA) where: Base-Base interactions energy: -591.917 where: short stacking energy: -238.703 Base-Backbone interact. energy: 7.166 local terms energy: -243.977776 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -59.275 flat angles C4'-P-C4' energy: -60.299 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -53.858 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -961.907124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.907124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.107124 (E_RNA) where: Base-Base interactions energy: -557.237 where: short stacking energy: -210.115 Base-Backbone interact. energy: 5.009 local terms energy: -218.878580 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -56.791 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1309.015370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.015370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.615370 (E_RNA) where: Base-Base interactions energy: -787.853 where: short stacking energy: -317.740 Base-Backbone interact. energy: 1.051 local terms energy: -327.813257 where: bonds (distance) C4'-P energy: -58.736 bonds (distance) P-C4' energy: -54.226 flat angles C4'-P-C4' energy: -73.353 flat angles P-C4'-P energy: -48.736 tors. eta vs tors. theta energy: -92.762 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1250.648655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.648655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.848655 (E_RNA) where: Base-Base interactions energy: -732.691 where: short stacking energy: -315.199 Base-Backbone interact. energy: -1.033 local terms energy: -317.124287 where: bonds (distance) C4'-P energy: -58.310 bonds (distance) P-C4' energy: -54.136 flat angles C4'-P-C4' energy: -64.606 flat angles P-C4'-P energy: -49.771 tors. eta vs tors. theta energy: -90.302 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1239.364699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.364699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.364699 (E_RNA) where: Base-Base interactions energy: -746.882 where: short stacking energy: -296.757 Base-Backbone interact. energy: -0.180 local terms energy: -303.302192 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -54.442 flat angles C4'-P-C4' energy: -70.984 flat angles P-C4'-P energy: -46.546 tors. eta vs tors. theta energy: -84.258 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1205.428413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.428413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.628413 (E_RNA) where: Base-Base interactions energy: -699.360 where: short stacking energy: -288.646 Base-Backbone interact. energy: 0.212 local terms energy: -306.479933 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -67.815 flat angles C4'-P-C4' energy: -59.888 flat angles P-C4'-P energy: -44.208 tors. eta vs tors. theta energy: -85.791 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1150.266683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.266683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.066683 (E_RNA) where: Base-Base interactions energy: -684.854 where: short stacking energy: -255.544 Base-Backbone interact. energy: 3.095 local terms energy: -272.307768 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -62.201 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -74.352 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1196.343765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.343765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.543765 (E_RNA) where: Base-Base interactions energy: -726.004 where: short stacking energy: -285.189 Base-Backbone interact. energy: -0.423 local terms energy: -270.117114 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -62.713 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -84.095 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1109.795255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.795255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.795255 (E_RNA) where: Base-Base interactions energy: -640.004 where: short stacking energy: -262.104 Base-Backbone interact. energy: -2.065 local terms energy: -269.726520 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -46.337 tors. eta vs tors. theta energy: -68.201 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1046.628465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.628465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.628465 (E_RNA) where: Base-Base interactions energy: -608.644 where: short stacking energy: -237.088 Base-Backbone interact. energy: 3.725 local terms energy: -243.708805 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -55.160 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -55.555 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1006.287474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.287474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.087474 (E_RNA) where: Base-Base interactions energy: -567.077 where: short stacking energy: -222.691 Base-Backbone interact. energy: -1.620 local terms energy: -250.390937 where: bonds (distance) C4'-P energy: -52.156 bonds (distance) P-C4' energy: -57.614 flat angles C4'-P-C4' energy: -57.356 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -61.488 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -968.871895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.871895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.471895 (E_RNA) where: Base-Base interactions energy: -554.429 where: short stacking energy: -215.651 Base-Backbone interact. energy: 0.813 local terms energy: -220.855118 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -45.242 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1310.837146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.837146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.637146 (E_RNA) where: Base-Base interactions energy: -771.917 where: short stacking energy: -319.433 Base-Backbone interact. energy: 0.254 local terms energy: -342.974418 where: bonds (distance) C4'-P energy: -61.015 bonds (distance) P-C4' energy: -62.321 flat angles C4'-P-C4' energy: -71.657 flat angles P-C4'-P energy: -50.898 tors. eta vs tors. theta energy: -97.083 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1270.703593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.703593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.503593 (E_RNA) where: Base-Base interactions energy: -761.533 where: short stacking energy: -300.207 Base-Backbone interact. energy: 1.635 local terms energy: -314.605024 where: bonds (distance) C4'-P energy: -58.245 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -66.504 flat angles P-C4'-P energy: -42.591 tors. eta vs tors. theta energy: -95.725 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1253.896479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.896479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.296479 (E_RNA) where: Base-Base interactions energy: -744.050 where: short stacking energy: -302.332 Base-Backbone interact. energy: -1.368 local terms energy: -306.879027 where: bonds (distance) C4'-P energy: -53.480 bonds (distance) P-C4' energy: -62.532 flat angles C4'-P-C4' energy: -63.408 flat angles P-C4'-P energy: -50.555 tors. eta vs tors. theta energy: -76.904 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1219.780978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.780978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.980978 (E_RNA) where: Base-Base interactions energy: -713.860 where: short stacking energy: -288.046 Base-Backbone interact. energy: -1.682 local terms energy: -304.438752 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -55.648 flat angles C4'-P-C4' energy: -71.866 flat angles P-C4'-P energy: -48.025 tors. eta vs tors. theta energy: -82.084 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1209.799991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.799991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.799991 (E_RNA) where: Base-Base interactions energy: -718.369 where: short stacking energy: -304.762 Base-Backbone interact. energy: 0.126 local terms energy: -293.557677 where: bonds (distance) C4'-P energy: -57.244 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -64.214 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -84.008 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1146.710690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.710690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.910690 (E_RNA) where: Base-Base interactions energy: -665.391 where: short stacking energy: -251.038 Base-Backbone interact. energy: 0.404 local terms energy: -281.923584 where: bonds (distance) C4'-P energy: -62.763 bonds (distance) P-C4' energy: -63.041 flat angles C4'-P-C4' energy: -57.392 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -64.357 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1116.480628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.480628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.880628 (E_RNA) where: Base-Base interactions energy: -655.090 where: short stacking energy: -271.132 Base-Backbone interact. energy: 0.219 local terms energy: -260.009601 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -61.584 flat angles P-C4'-P energy: -43.796 tors. eta vs tors. theta energy: -80.209 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1031.909919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.909919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.909919 (E_RNA) where: Base-Base interactions energy: -570.485 where: short stacking energy: -222.601 Base-Backbone interact. energy: -1.068 local terms energy: -271.357157 where: bonds (distance) C4'-P energy: -58.611 bonds (distance) P-C4' energy: -62.217 flat angles C4'-P-C4' energy: -51.603 flat angles P-C4'-P energy: -41.805 tors. eta vs tors. theta energy: -57.121 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -983.597904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.597904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.197904 (E_RNA) where: Base-Base interactions energy: -579.980 where: short stacking energy: -226.276 Base-Backbone interact. energy: -0.851 local terms energy: -208.366628 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -54.965 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -917.116481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.116481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.516481 (E_RNA) where: Base-Base interactions energy: -515.608 where: short stacking energy: -201.915 Base-Backbone interact. energy: -1.528 local terms energy: -207.380352 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1321.822318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.822318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.222318 (E_RNA) where: Base-Base interactions energy: -780.799 where: short stacking energy: -311.648 Base-Backbone interact. energy: 0.972 local terms energy: -340.394984 where: bonds (distance) C4'-P energy: -68.328 bonds (distance) P-C4' energy: -65.565 flat angles C4'-P-C4' energy: -74.146 flat angles P-C4'-P energy: -49.036 tors. eta vs tors. theta energy: -83.321 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1301.701476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.701476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.901476 (E_RNA) where: Base-Base interactions energy: -776.561 where: short stacking energy: -317.740 Base-Backbone interact. energy: 1.792 local terms energy: -327.132207 where: bonds (distance) C4'-P energy: -62.641 bonds (distance) P-C4' energy: -56.122 flat angles C4'-P-C4' energy: -66.990 flat angles P-C4'-P energy: -49.388 tors. eta vs tors. theta energy: -91.991 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1260.519780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.519780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.319780 (E_RNA) where: Base-Base interactions energy: -749.121 where: short stacking energy: -297.693 Base-Backbone interact. energy: -1.791 local terms energy: -313.407843 where: bonds (distance) C4'-P energy: -59.250 bonds (distance) P-C4' energy: -68.842 flat angles C4'-P-C4' energy: -63.900 flat angles P-C4'-P energy: -40.733 tors. eta vs tors. theta energy: -80.683 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1243.541163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.541163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.541163 (E_RNA) where: Base-Base interactions energy: -725.076 where: short stacking energy: -292.917 Base-Backbone interact. energy: -2.443 local terms energy: -318.021668 where: bonds (distance) C4'-P energy: -57.565 bonds (distance) P-C4' energy: -60.110 flat angles C4'-P-C4' energy: -68.661 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -89.418 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1193.495322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.495322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.295322 (E_RNA) where: Base-Base interactions energy: -693.374 where: short stacking energy: -287.737 Base-Backbone interact. energy: -1.024 local terms energy: -302.896664 where: bonds (distance) C4'-P energy: -61.969 bonds (distance) P-C4' energy: -64.750 flat angles C4'-P-C4' energy: -58.400 flat angles P-C4'-P energy: -40.316 tors. eta vs tors. theta energy: -77.461 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1139.773400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.773400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.773400 (E_RNA) where: Base-Base interactions energy: -664.072 where: short stacking energy: -267.681 Base-Backbone interact. energy: -3.376 local terms energy: -274.324565 where: bonds (distance) C4'-P energy: -59.886 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -68.890 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1139.112223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.112223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.712223 (E_RNA) where: Base-Base interactions energy: -660.014 where: short stacking energy: -270.788 Base-Backbone interact. energy: -1.018 local terms energy: -283.679762 where: bonds (distance) C4'-P energy: -54.618 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -40.129 tors. eta vs tors. theta energy: -82.426 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1076.147792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.147792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.347792 (E_RNA) where: Base-Base interactions energy: -625.366 where: short stacking energy: -244.381 Base-Backbone interact. energy: 1.427 local terms energy: -252.408941 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -62.832 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -58.069 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -997.078049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.078049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.478049 (E_RNA) where: Base-Base interactions energy: -571.164 where: short stacking energy: -238.262 Base-Backbone interact. energy: -1.954 local terms energy: -231.359198 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -54.662 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -894.695969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.695969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.895969 (E_RNA) where: Base-Base interactions energy: -481.837 where: short stacking energy: -192.508 Base-Backbone interact. energy: -1.441 local terms energy: -220.617627 where: bonds (distance) C4'-P energy: -52.534 bonds (distance) P-C4' energy: -59.790 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1326.770144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.770144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.970144 (E_RNA) where: Base-Base interactions energy: -787.703 where: short stacking energy: -317.505 Base-Backbone interact. energy: -0.992 local terms energy: -338.275237 where: bonds (distance) C4'-P energy: -62.474 bonds (distance) P-C4' energy: -65.064 flat angles C4'-P-C4' energy: -68.608 flat angles P-C4'-P energy: -46.757 tors. eta vs tors. theta energy: -95.373 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1290.404365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.404365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.404365 (E_RNA) where: Base-Base interactions energy: -773.154 where: short stacking energy: -312.460 Base-Backbone interact. energy: -1.921 local terms energy: -317.329324 where: bonds (distance) C4'-P energy: -53.150 bonds (distance) P-C4' energy: -56.779 flat angles C4'-P-C4' energy: -72.012 flat angles P-C4'-P energy: -44.198 tors. eta vs tors. theta energy: -91.190 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1256.227107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.227107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.627107 (E_RNA) where: Base-Base interactions energy: -743.325 where: short stacking energy: -294.994 Base-Backbone interact. energy: -2.610 local terms energy: -308.692818 where: bonds (distance) C4'-P energy: -52.064 bonds (distance) P-C4' energy: -57.783 flat angles C4'-P-C4' energy: -58.192 flat angles P-C4'-P energy: -56.531 tors. eta vs tors. theta energy: -84.123 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1226.911809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.911809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.711809 (E_RNA) where: Base-Base interactions energy: -715.632 where: short stacking energy: -285.442 Base-Backbone interact. energy: -0.931 local terms energy: -314.148134 where: bonds (distance) C4'-P energy: -55.497 bonds (distance) P-C4' energy: -60.781 flat angles C4'-P-C4' energy: -61.542 flat angles P-C4'-P energy: -47.305 tors. eta vs tors. theta energy: -89.024 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1175.356860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.356860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.556860 (E_RNA) where: Base-Base interactions energy: -678.811 where: short stacking energy: -274.140 Base-Backbone interact. energy: 0.727 local terms energy: -297.473584 where: bonds (distance) C4'-P energy: -61.336 bonds (distance) P-C4' energy: -57.721 flat angles C4'-P-C4' energy: -64.355 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -76.248 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1180.246347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.246347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.246347 (E_RNA) where: Base-Base interactions energy: -684.664 where: short stacking energy: -282.699 Base-Backbone interact. energy: -0.201 local terms energy: -297.381303 where: bonds (distance) C4'-P energy: -53.150 bonds (distance) P-C4' energy: -46.336 flat angles C4'-P-C4' energy: -71.036 flat angles P-C4'-P energy: -42.621 tors. eta vs tors. theta energy: -84.238 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1070.634666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.634666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.834666 (E_RNA) where: Base-Base interactions energy: -604.984 where: short stacking energy: -243.929 Base-Backbone interact. energy: 3.326 local terms energy: -269.176886 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -60.691 flat angles C4'-P-C4' energy: -62.080 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -58.578 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1127.326054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.326054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.526054 (E_RNA) where: Base-Base interactions energy: -639.441 where: short stacking energy: -252.804 Base-Backbone interact. energy: -1.143 local terms energy: -286.942119 where: bonds (distance) C4'-P energy: -58.430 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -64.334 flat angles P-C4'-P energy: -41.205 tors. eta vs tors. theta energy: -73.194 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -988.245347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.245347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.045347 (E_RNA) where: Base-Base interactions energy: -567.521 where: short stacking energy: -225.823 Base-Backbone interact. energy: 3.724 local terms energy: -228.247959 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -54.230 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -925.412124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.412124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.612124 (E_RNA) where: Base-Base interactions energy: -518.569 where: short stacking energy: -206.023 Base-Backbone interact. energy: -0.343 local terms energy: -215.700576 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1307.142112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.142112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.742112 (E_RNA) where: Base-Base interactions energy: -786.332 where: short stacking energy: -324.223 Base-Backbone interact. energy: 1.322 local terms energy: -327.732877 where: bonds (distance) C4'-P energy: -68.046 bonds (distance) P-C4' energy: -59.986 flat angles C4'-P-C4' energy: -69.724 flat angles P-C4'-P energy: -40.404 tors. eta vs tors. theta energy: -89.573 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1275.833866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.833866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.233866 (E_RNA) where: Base-Base interactions energy: -760.976 where: short stacking energy: -301.497 Base-Backbone interact. energy: -1.468 local terms energy: -311.789849 where: bonds (distance) C4'-P energy: -60.695 bonds (distance) P-C4' energy: -56.699 flat angles C4'-P-C4' energy: -68.104 flat angles P-C4'-P energy: -45.494 tors. eta vs tors. theta energy: -80.798 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1261.403404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.403404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.003404 (E_RNA) where: Base-Base interactions energy: -762.702 where: short stacking energy: -313.725 Base-Backbone interact. energy: 0.164 local terms energy: -304.466143 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -57.884 flat angles C4'-P-C4' energy: -68.164 flat angles P-C4'-P energy: -43.263 tors. eta vs tors. theta energy: -86.757 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1235.166008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.166008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.166008 (E_RNA) where: Base-Base interactions energy: -724.663 where: short stacking energy: -298.419 Base-Backbone interact. energy: -1.056 local terms energy: -311.447580 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -60.251 flat angles C4'-P-C4' energy: -62.919 flat angles P-C4'-P energy: -47.606 tors. eta vs tors. theta energy: -87.723 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1193.841010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.841010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.241010 (E_RNA) where: Base-Base interactions energy: -693.806 where: short stacking energy: -262.310 Base-Backbone interact. energy: 1.816 local terms energy: -300.250848 where: bonds (distance) C4'-P energy: -64.265 bonds (distance) P-C4' energy: -62.216 flat angles C4'-P-C4' energy: -61.597 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -74.658 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1183.445160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.445160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.645160 (E_RNA) where: Base-Base interactions energy: -703.450 where: short stacking energy: -286.942 Base-Backbone interact. energy: -0.630 local terms energy: -279.565500 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -60.241 flat angles C4'-P-C4' energy: -60.327 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -73.797 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1063.084931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.084931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.684931 (E_RNA) where: Base-Base interactions energy: -614.517 where: short stacking energy: -240.520 Base-Backbone interact. energy: 0.428 local terms energy: -254.596064 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -53.970 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -57.431 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1099.900304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.900304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.100304 (E_RNA) where: Base-Base interactions energy: -644.016 where: short stacking energy: -268.461 Base-Backbone interact. energy: -1.060 local terms energy: -264.024771 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -62.625 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -76.738 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -991.598830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.598830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.598830 (E_RNA) where: Base-Base interactions energy: -561.244 where: short stacking energy: -224.996 Base-Backbone interact. energy: 0.228 local terms energy: -250.582636 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -58.452 flat angles C4'-P-C4' energy: -55.854 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -54.819 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -930.557984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.557984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.757984 (E_RNA) where: Base-Base interactions energy: -527.219 where: short stacking energy: -207.171 Base-Backbone interact. energy: -0.936 local terms energy: -202.602809 where: bonds (distance) C4'-P energy: -52.950 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1315.896324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.896324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.096324 (E_RNA) where: Base-Base interactions energy: -776.407 where: short stacking energy: -309.830 Base-Backbone interact. energy: -1.724 local terms energy: -337.965197 where: bonds (distance) C4'-P energy: -56.274 bonds (distance) P-C4' energy: -67.728 flat angles C4'-P-C4' energy: -69.381 flat angles P-C4'-P energy: -49.488 tors. eta vs tors. theta energy: -95.094 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1263.915652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.915652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.115652 (E_RNA) where: Base-Base interactions energy: -756.169 where: short stacking energy: -305.517 Base-Backbone interact. energy: 1.370 local terms energy: -318.316741 where: bonds (distance) C4'-P energy: -59.284 bonds (distance) P-C4' energy: -63.352 flat angles C4'-P-C4' energy: -65.879 flat angles P-C4'-P energy: -45.683 tors. eta vs tors. theta energy: -84.119 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1238.806612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.806612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.606612 (E_RNA) where: Base-Base interactions energy: -738.871 where: short stacking energy: -290.352 Base-Backbone interact. energy: -0.951 local terms energy: -311.784976 where: bonds (distance) C4'-P energy: -63.943 bonds (distance) P-C4' energy: -64.094 flat angles C4'-P-C4' energy: -64.197 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -85.719 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1220.255418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.255418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.655418 (E_RNA) where: Base-Base interactions energy: -718.373 where: short stacking energy: -292.836 Base-Backbone interact. energy: 1.489 local terms energy: -310.771194 where: bonds (distance) C4'-P energy: -57.231 bonds (distance) P-C4' energy: -63.928 flat angles C4'-P-C4' energy: -57.780 flat angles P-C4'-P energy: -47.409 tors. eta vs tors. theta energy: -84.424 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1186.822956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.822956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.022956 (E_RNA) where: Base-Base interactions energy: -684.455 where: short stacking energy: -265.190 Base-Backbone interact. energy: -2.820 local terms energy: -299.747400 where: bonds (distance) C4'-P energy: -57.864 bonds (distance) P-C4' energy: -62.070 flat angles C4'-P-C4' energy: -61.476 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -81.779 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1152.280224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.280224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.880224 (E_RNA) where: Base-Base interactions energy: -665.398 where: short stacking energy: -255.785 Base-Backbone interact. energy: -1.517 local terms energy: -290.965294 where: bonds (distance) C4'-P energy: -55.696 bonds (distance) P-C4' energy: -59.042 flat angles C4'-P-C4' energy: -63.271 flat angles P-C4'-P energy: -39.377 tors. eta vs tors. theta energy: -73.579 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1133.183999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.183999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.583999 (E_RNA) where: Base-Base interactions energy: -660.846 where: short stacking energy: -269.349 Base-Backbone interact. energy: -1.210 local terms energy: -278.528197 where: bonds (distance) C4'-P energy: -57.705 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -56.427 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -87.101 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1045.144917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.144917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.144917 (E_RNA) where: Base-Base interactions energy: -569.836 where: short stacking energy: -225.378 Base-Backbone interact. energy: 0.914 local terms energy: -278.222247 where: bonds (distance) C4'-P energy: -57.933 bonds (distance) P-C4' energy: -55.117 flat angles C4'-P-C4' energy: -62.753 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -61.439 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -985.655633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.655633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.655633 (E_RNA) where: Base-Base interactions energy: -555.543 where: short stacking energy: -239.605 Base-Backbone interact. energy: 0.866 local terms energy: -232.978029 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -904.275497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.275497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.875497 (E_RNA) where: Base-Base interactions energy: -509.500 where: short stacking energy: -195.632 Base-Backbone interact. energy: -0.215 local terms energy: -209.160463 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -58.418 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1328.995240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.995240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.195240 (E_RNA) where: Base-Base interactions energy: -795.130 where: short stacking energy: -324.144 Base-Backbone interact. energy: -0.056 local terms energy: -334.009818 where: bonds (distance) C4'-P energy: -63.705 bonds (distance) P-C4' energy: -67.839 flat angles C4'-P-C4' energy: -68.155 flat angles P-C4'-P energy: -45.653 tors. eta vs tors. theta energy: -88.659 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1257.937390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.937390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.937390 (E_RNA) where: Base-Base interactions energy: -748.213 where: short stacking energy: -301.490 Base-Backbone interact. energy: -1.281 local terms energy: -310.443599 where: bonds (distance) C4'-P energy: -59.390 bonds (distance) P-C4' energy: -62.194 flat angles C4'-P-C4' energy: -65.046 flat angles P-C4'-P energy: -46.510 tors. eta vs tors. theta energy: -77.303 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1264.577551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.577551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.777551 (E_RNA) where: Base-Base interactions energy: -746.603 where: short stacking energy: -288.722 Base-Backbone interact. energy: -1.540 local terms energy: -316.633768 where: bonds (distance) C4'-P energy: -58.751 bonds (distance) P-C4' energy: -64.189 flat angles C4'-P-C4' energy: -66.692 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -87.602 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1195.159736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.159736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.159736 (E_RNA) where: Base-Base interactions energy: -699.228 where: short stacking energy: -273.350 Base-Backbone interact. energy: -1.329 local terms energy: -305.602645 where: bonds (distance) C4'-P energy: -54.627 bonds (distance) P-C4' energy: -61.471 flat angles C4'-P-C4' energy: -66.725 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -80.637 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1224.774026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.774026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.974026 (E_RNA) where: Base-Base interactions energy: -732.244 where: short stacking energy: -276.383 Base-Backbone interact. energy: -3.012 local terms energy: -289.718564 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -54.816 flat angles C4'-P-C4' energy: -62.055 flat angles P-C4'-P energy: -44.040 tors. eta vs tors. theta energy: -83.253 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1206.730113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.730113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.130113 (E_RNA) where: Base-Base interactions energy: -708.671 where: short stacking energy: -281.419 Base-Backbone interact. energy: -0.865 local terms energy: -304.593955 where: bonds (distance) C4'-P energy: -51.527 bonds (distance) P-C4' energy: -52.196 flat angles C4'-P-C4' energy: -65.676 flat angles P-C4'-P energy: -46.743 tors. eta vs tors. theta energy: -88.452 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1123.209364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.209364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.809364 (E_RNA) where: Base-Base interactions energy: -639.915 where: short stacking energy: -254.086 Base-Backbone interact. energy: -0.276 local terms energy: -288.618347 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -56.982 flat angles C4'-P-C4' energy: -61.166 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -80.703 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1030.757132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.757132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.357132 (E_RNA) where: Base-Base interactions energy: -587.471 where: short stacking energy: -232.393 Base-Backbone interact. energy: -2.357 local terms energy: -246.529823 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -65.940 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -60.852 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1034.847077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.847077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.047077 (E_RNA) where: Base-Base interactions energy: -577.975 where: short stacking energy: -220.535 Base-Backbone interact. energy: -0.877 local terms energy: -256.194884 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -58.703 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -57.906 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -921.457329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.457329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.457329 (E_RNA) where: Base-Base interactions energy: -517.983 where: short stacking energy: -202.535 Base-Backbone interact. energy: 1.120 local terms energy: -215.593689 where: bonds (distance) C4'-P energy: -57.286 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1306.573679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.573679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.973679 (E_RNA) where: Base-Base interactions energy: -780.663 where: short stacking energy: -328.531 Base-Backbone interact. energy: 1.281 local terms energy: -325.591930 where: bonds (distance) C4'-P energy: -62.353 bonds (distance) P-C4' energy: -50.240 flat angles C4'-P-C4' energy: -69.888 flat angles P-C4'-P energy: -47.545 tors. eta vs tors. theta energy: -95.567 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1265.179827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.179827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.979827 (E_RNA) where: Base-Base interactions energy: -754.937 where: short stacking energy: -311.192 Base-Backbone interact. energy: -0.360 local terms energy: -313.683579 where: bonds (distance) C4'-P energy: -53.139 bonds (distance) P-C4' energy: -62.393 flat angles C4'-P-C4' energy: -64.465 flat angles P-C4'-P energy: -49.377 tors. eta vs tors. theta energy: -84.310 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1280.337379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.337379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.937379 (E_RNA) where: Base-Base interactions energy: -758.858 where: short stacking energy: -300.103 Base-Backbone interact. energy: -2.354 local terms energy: -324.725301 where: bonds (distance) C4'-P energy: -58.151 bonds (distance) P-C4' energy: -57.903 flat angles C4'-P-C4' energy: -70.704 flat angles P-C4'-P energy: -52.150 tors. eta vs tors. theta energy: -85.818 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1176.142609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.142609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.542609 (E_RNA) where: Base-Base interactions energy: -672.174 where: short stacking energy: -310.297 Base-Backbone interact. energy: 3.454 local terms energy: -305.822668 where: bonds (distance) C4'-P energy: -58.077 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -67.914 flat angles P-C4'-P energy: -47.736 tors. eta vs tors. theta energy: -82.245 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1206.111240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.111240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.311240 (E_RNA) where: Base-Base interactions energy: -709.783 where: short stacking energy: -298.147 Base-Backbone interact. energy: -3.629 local terms energy: -292.900052 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -60.357 flat angles C4'-P-C4' energy: -67.486 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -87.378 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1153.437918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.437918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.237918 (E_RNA) where: Base-Base interactions energy: -680.530 where: short stacking energy: -280.384 Base-Backbone interact. energy: -1.752 local terms energy: -283.955719 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -62.351 flat angles P-C4'-P energy: -45.191 tors. eta vs tors. theta energy: -79.250 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1104.200234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.200234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.000234 (E_RNA) where: Base-Base interactions energy: -644.377 where: short stacking energy: -262.336 Base-Backbone interact. energy: -1.764 local terms energy: -261.858825 where: bonds (distance) C4'-P energy: -56.617 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -76.287 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1021.732798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.732798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.932798 (E_RNA) where: Base-Base interactions energy: -572.763 where: short stacking energy: -232.375 Base-Backbone interact. energy: 0.095 local terms energy: -249.263927 where: bonds (distance) C4'-P energy: -53.857 bonds (distance) P-C4' energy: -55.045 flat angles C4'-P-C4' energy: -62.340 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -56.055 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1017.780303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.780303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.580303 (E_RNA) where: Base-Base interactions energy: -563.262 where: short stacking energy: -221.767 Base-Backbone interact. energy: 6.568 local terms energy: -264.886482 where: bonds (distance) C4'-P energy: -54.385 bonds (distance) P-C4' energy: -70.009 flat angles C4'-P-C4' energy: -57.180 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -904.165363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.165363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.765363 (E_RNA) where: Base-Base interactions energy: -486.379 where: short stacking energy: -180.076 Base-Backbone interact. energy: -2.127 local terms energy: -230.259458 where: bonds (distance) C4'-P energy: -53.456 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1304.080954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.080954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.080954 (E_RNA) where: Base-Base interactions energy: -778.119 where: short stacking energy: -316.110 Base-Backbone interact. energy: -0.147 local terms energy: -327.814866 where: bonds (distance) C4'-P energy: -61.194 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -69.088 flat angles P-C4'-P energy: -52.864 tors. eta vs tors. theta energy: -87.265 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1309.906115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.906115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.306115 (E_RNA) where: Base-Base interactions energy: -790.095 where: short stacking energy: -312.476 Base-Backbone interact. energy: -0.393 local terms energy: -326.817468 where: bonds (distance) C4'-P energy: -66.815 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -71.151 flat angles P-C4'-P energy: -42.672 tors. eta vs tors. theta energy: -93.154 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1255.023687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.023687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.023687 (E_RNA) where: Base-Base interactions energy: -736.140 where: short stacking energy: -301.303 Base-Backbone interact. energy: -1.868 local terms energy: -319.015805 where: bonds (distance) C4'-P energy: -57.659 bonds (distance) P-C4' energy: -69.636 flat angles C4'-P-C4' energy: -62.928 flat angles P-C4'-P energy: -51.148 tors. eta vs tors. theta energy: -77.645 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1190.323811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.323811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.323811 (E_RNA) where: Base-Base interactions energy: -695.221 where: short stacking energy: -294.523 Base-Backbone interact. energy: -0.764 local terms energy: -296.338208 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -54.475 flat angles C4'-P-C4' energy: -64.323 flat angles P-C4'-P energy: -46.574 tors. eta vs tors. theta energy: -80.301 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1190.656509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.656509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.056509 (E_RNA) where: Base-Base interactions energy: -708.806 where: short stacking energy: -264.893 Base-Backbone interact. energy: -0.584 local terms energy: -288.666323 where: bonds (distance) C4'-P energy: -53.969 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -65.546 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -74.943 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1136.291322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.291322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.691322 (E_RNA) where: Base-Base interactions energy: -670.946 where: short stacking energy: -264.528 Base-Backbone interact. energy: -0.731 local terms energy: -263.014287 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -41.795 tors. eta vs tors. theta energy: -74.295 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1099.301856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.301856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.301856 (E_RNA) where: Base-Base interactions energy: -617.750 where: short stacking energy: -251.514 Base-Backbone interact. energy: -0.139 local terms energy: -283.412830 where: bonds (distance) C4'-P energy: -59.854 bonds (distance) P-C4' energy: -60.892 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -42.782 tors. eta vs tors. theta energy: -66.983 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1023.368712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.368712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.368712 (E_RNA) where: Base-Base interactions energy: -560.872 where: short stacking energy: -223.514 Base-Backbone interact. energy: -0.405 local terms energy: -264.091956 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -56.728 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -43.659 tors. eta vs tors. theta energy: -62.834 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -999.704872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.704872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.504872 (E_RNA) where: Base-Base interactions energy: -568.734 where: short stacking energy: -220.960 Base-Backbone interact. energy: -0.811 local terms energy: -233.960567 where: bonds (distance) C4'-P energy: -53.404 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -58.511 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -909.453763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.453763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.253763 (E_RNA) where: Base-Base interactions energy: -503.405 where: short stacking energy: -189.552 Base-Backbone interact. energy: -2.773 local terms energy: -225.075370 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -58.553 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1306.877275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.877275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.277275 (E_RNA) where: Base-Base interactions energy: -767.224 where: short stacking energy: -306.650 Base-Backbone interact. energy: -0.753 local terms energy: -337.300546 where: bonds (distance) C4'-P energy: -63.430 bonds (distance) P-C4' energy: -68.926 flat angles C4'-P-C4' energy: -69.501 flat angles P-C4'-P energy: -50.010 tors. eta vs tors. theta energy: -85.434 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1312.803563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.803563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.003563 (E_RNA) where: Base-Base interactions energy: -788.465 where: short stacking energy: -324.034 Base-Backbone interact. energy: -0.247 local terms energy: -324.291358 where: bonds (distance) C4'-P energy: -58.137 bonds (distance) P-C4' energy: -60.062 flat angles C4'-P-C4' energy: -68.000 flat angles P-C4'-P energy: -46.221 tors. eta vs tors. theta energy: -91.871 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1254.215160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.215160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.015160 (E_RNA) where: Base-Base interactions energy: -750.764 where: short stacking energy: -316.367 Base-Backbone interact. energy: -1.336 local terms energy: -305.915316 where: bonds (distance) C4'-P energy: -62.533 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -68.813 flat angles P-C4'-P energy: -46.103 tors. eta vs tors. theta energy: -77.937 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1204.030005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.030005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.430005 (E_RNA) where: Base-Base interactions energy: -702.635 where: short stacking energy: -287.339 Base-Backbone interact. energy: 0.955 local terms energy: -300.750092 where: bonds (distance) C4'-P energy: -54.669 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -61.285 flat angles P-C4'-P energy: -48.518 tors. eta vs tors. theta energy: -83.500 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1203.770560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.770560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.170560 (E_RNA) where: Base-Base interactions energy: -721.916 where: short stacking energy: -272.701 Base-Backbone interact. energy: 3.199 local terms energy: -292.453692 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -57.536 flat angles C4'-P-C4' energy: -62.324 flat angles P-C4'-P energy: -41.341 tors. eta vs tors. theta energy: -79.251 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1152.788368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.788368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.788368 (E_RNA) where: Base-Base interactions energy: -657.662 where: short stacking energy: -250.340 Base-Backbone interact. energy: -3.516 local terms energy: -293.610027 where: bonds (distance) C4'-P energy: -60.913 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -66.799 flat angles P-C4'-P energy: -44.562 tors. eta vs tors. theta energy: -69.652 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1112.910175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.910175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.910175 (E_RNA) where: Base-Base interactions energy: -623.767 where: short stacking energy: -264.530 Base-Backbone interact. energy: -1.515 local terms energy: -289.627753 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -61.924 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -41.445 tors. eta vs tors. theta energy: -82.029 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1019.674831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.674831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.074831 (E_RNA) where: Base-Base interactions energy: -568.467 where: short stacking energy: -241.649 Base-Backbone interact. energy: 1.355 local terms energy: -259.963191 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -53.434 flat angles C4'-P-C4' energy: -61.557 flat angles P-C4'-P energy: -44.770 tors. eta vs tors. theta energy: -60.766 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1000.485612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.485612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.685612 (E_RNA) where: Base-Base interactions energy: -557.088 where: short stacking energy: -226.296 Base-Backbone interact. energy: -1.567 local terms energy: -242.031023 where: bonds (distance) C4'-P energy: -50.049 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -39.829 tors. eta vs tors. theta energy: -52.945 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -889.930200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.930200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.130200 (E_RNA) where: Base-Base interactions energy: -505.762 where: short stacking energy: -192.982 Base-Backbone interact. energy: -0.609 local terms energy: -201.759382 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1308.880243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.880243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.880243 (E_RNA) where: Base-Base interactions energy: -782.977 where: short stacking energy: -311.305 Base-Backbone interact. energy: -1.167 local terms energy: -326.736337 where: bonds (distance) C4'-P energy: -55.444 bonds (distance) P-C4' energy: -65.390 flat angles C4'-P-C4' energy: -70.384 flat angles P-C4'-P energy: -47.459 tors. eta vs tors. theta energy: -88.059 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1307.598858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.598858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.398858 (E_RNA) where: Base-Base interactions energy: -773.499 where: short stacking energy: -302.909 Base-Backbone interact. energy: -1.182 local terms energy: -336.717908 where: bonds (distance) C4'-P energy: -68.814 bonds (distance) P-C4' energy: -64.509 flat angles C4'-P-C4' energy: -73.987 flat angles P-C4'-P energy: -46.877 tors. eta vs tors. theta energy: -82.531 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1241.594431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.594431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.594431 (E_RNA) where: Base-Base interactions energy: -740.459 where: short stacking energy: -299.878 Base-Backbone interact. energy: 0.093 local terms energy: -303.228440 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -56.667 flat angles C4'-P-C4' energy: -69.678 flat angles P-C4'-P energy: -49.656 tors. eta vs tors. theta energy: -78.097 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1219.390474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.390474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.190474 (E_RNA) where: Base-Base interactions energy: -728.628 where: short stacking energy: -297.075 Base-Backbone interact. energy: -0.698 local terms energy: -293.864644 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -65.895 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -87.165 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1156.739541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.739541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.939541 (E_RNA) where: Base-Base interactions energy: -675.152 where: short stacking energy: -286.058 Base-Backbone interact. energy: -1.561 local terms energy: -280.225839 where: bonds (distance) C4'-P energy: -55.263 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -73.253 flat angles P-C4'-P energy: -45.647 tors. eta vs tors. theta energy: -76.845 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1147.840866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.840866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.440866 (E_RNA) where: Base-Base interactions energy: -676.851 where: short stacking energy: -277.002 Base-Backbone interact. energy: 0.231 local terms energy: -285.820865 where: bonds (distance) C4'-P energy: -54.570 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -56.335 flat angles P-C4'-P energy: -43.098 tors. eta vs tors. theta energy: -79.334 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1101.706717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.706717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.706717 (E_RNA) where: Base-Base interactions energy: -635.471 where: short stacking energy: -265.840 Base-Backbone interact. energy: -1.292 local terms energy: -266.943462 where: bonds (distance) C4'-P energy: -52.389 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -63.560 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -71.634 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1008.017027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.017027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.017027 (E_RNA) where: Base-Base interactions energy: -568.170 where: short stacking energy: -224.820 Base-Backbone interact. energy: -0.360 local terms energy: -241.487239 where: bonds (distance) C4'-P energy: -58.826 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -38.803 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -993.208864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.208864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.208864 (E_RNA) where: Base-Base interactions energy: -553.492 where: short stacking energy: -226.083 Base-Backbone interact. energy: 10.332 local terms energy: -261.048869 where: bonds (distance) C4'-P energy: -48.876 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -68.442 flat angles P-C4'-P energy: -41.804 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -939.206657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.206657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.806657 (E_RNA) where: Base-Base interactions energy: -513.595 where: short stacking energy: -195.588 Base-Backbone interact. energy: -0.188 local terms energy: -231.023890 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -55.515 flat angles C4'-P-C4' energy: -60.360 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1316.645591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.645591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.645591 (E_RNA) where: Base-Base interactions energy: -791.990 where: short stacking energy: -327.427 Base-Backbone interact. energy: 0.099 local terms energy: -326.753933 where: bonds (distance) C4'-P energy: -52.110 bonds (distance) P-C4' energy: -63.340 flat angles C4'-P-C4' energy: -73.683 flat angles P-C4'-P energy: -48.889 tors. eta vs tors. theta energy: -88.732 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1294.719357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.719357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.119357 (E_RNA) where: Base-Base interactions energy: -769.852 where: short stacking energy: -306.281 Base-Backbone interact. energy: 0.008 local terms energy: -323.275397 where: bonds (distance) C4'-P energy: -61.862 bonds (distance) P-C4' energy: -54.245 flat angles C4'-P-C4' energy: -72.225 flat angles P-C4'-P energy: -47.334 tors. eta vs tors. theta energy: -87.609 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1223.093503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.093503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.493503 (E_RNA) where: Base-Base interactions energy: -725.972 where: short stacking energy: -290.925 Base-Backbone interact. energy: -0.742 local terms energy: -303.779574 where: bonds (distance) C4'-P energy: -58.195 bonds (distance) P-C4' energy: -63.884 flat angles C4'-P-C4' energy: -61.244 flat angles P-C4'-P energy: -41.995 tors. eta vs tors. theta energy: -78.461 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1235.480250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.480250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.080250 (E_RNA) where: Base-Base interactions energy: -729.796 where: short stacking energy: -317.629 Base-Backbone interact. energy: -2.547 local terms energy: -317.737804 where: bonds (distance) C4'-P energy: -53.372 bonds (distance) P-C4' energy: -59.412 flat angles C4'-P-C4' energy: -73.749 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -90.993 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1147.845261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.845261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.845261 (E_RNA) where: Base-Base interactions energy: -675.064 where: short stacking energy: -275.905 Base-Backbone interact. energy: -1.414 local terms energy: -282.367595 where: bonds (distance) C4'-P energy: -53.817 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -63.029 flat angles P-C4'-P energy: -41.390 tors. eta vs tors. theta energy: -73.355 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1173.612359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.612359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.212359 (E_RNA) where: Base-Base interactions energy: -693.443 where: short stacking energy: -279.954 Base-Backbone interact. energy: 0.111 local terms energy: -285.879962 where: bonds (distance) C4'-P energy: -55.267 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -53.476 flat angles P-C4'-P energy: -54.478 tors. eta vs tors. theta energy: -82.253 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1153.754365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.754365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.754365 (E_RNA) where: Base-Base interactions energy: -674.466 where: short stacking energy: -276.308 Base-Backbone interact. energy: -0.823 local terms energy: -280.466100 where: bonds (distance) C4'-P energy: -50.075 bonds (distance) P-C4' energy: -56.998 flat angles C4'-P-C4' energy: -62.391 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -75.187 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1009.571652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.571652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.971652 (E_RNA) where: Base-Base interactions energy: -570.536 where: short stacking energy: -218.951 Base-Backbone interact. energy: -1.233 local terms energy: -245.202546 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -43.335 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -993.786533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.786533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.786533 (E_RNA) where: Base-Base interactions energy: -554.266 where: short stacking energy: -217.803 Base-Backbone interact. energy: 1.070 local terms energy: -251.589823 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -57.286 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -60.818 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -946.262729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.262729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.462729 (E_RNA) where: Base-Base interactions energy: -520.400 where: short stacking energy: -204.681 Base-Backbone interact. energy: -0.307 local terms energy: -243.756053 where: bonds (distance) C4'-P energy: -51.417 bonds (distance) P-C4' energy: -58.661 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1334.624395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.624395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.624395 (E_RNA) where: Base-Base interactions energy: -791.166 where: short stacking energy: -322.839 Base-Backbone interact. energy: -1.534 local terms energy: -343.925046 where: bonds (distance) C4'-P energy: -61.763 bonds (distance) P-C4' energy: -64.665 flat angles C4'-P-C4' energy: -74.866 flat angles P-C4'-P energy: -47.062 tors. eta vs tors. theta energy: -95.569 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1306.252644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.252644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.452644 (E_RNA) where: Base-Base interactions energy: -779.902 where: short stacking energy: -309.628 Base-Backbone interact. energy: 6.264 local terms energy: -332.814698 where: bonds (distance) C4'-P energy: -62.406 bonds (distance) P-C4' energy: -66.935 flat angles C4'-P-C4' energy: -71.104 flat angles P-C4'-P energy: -46.459 tors. eta vs tors. theta energy: -85.909 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1219.073447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.073447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.273447 (E_RNA) where: Base-Base interactions energy: -719.345 where: short stacking energy: -292.644 Base-Backbone interact. energy: 1.308 local terms energy: -301.236800 where: bonds (distance) C4'-P energy: -65.698 bonds (distance) P-C4' energy: -58.132 flat angles C4'-P-C4' energy: -63.952 flat angles P-C4'-P energy: -44.064 tors. eta vs tors. theta energy: -69.390 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1253.449804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.449804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.449804 (E_RNA) where: Base-Base interactions energy: -741.041 where: short stacking energy: -303.164 Base-Backbone interact. energy: -0.804 local terms energy: -313.604482 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -60.841 flat angles C4'-P-C4' energy: -68.883 flat angles P-C4'-P energy: -52.792 tors. eta vs tors. theta energy: -87.301 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1144.961192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.961192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.761192 (E_RNA) where: Base-Base interactions energy: -657.546 where: short stacking energy: -265.659 Base-Backbone interact. energy: -2.795 local terms energy: -288.420642 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -54.175 flat angles C4'-P-C4' energy: -67.868 flat angles P-C4'-P energy: -42.933 tors. eta vs tors. theta energy: -77.039 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1149.819548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.819548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.619548 (E_RNA) where: Base-Base interactions energy: -655.682 where: short stacking energy: -272.963 Base-Backbone interact. energy: -0.639 local terms energy: -297.297942 where: bonds (distance) C4'-P energy: -55.805 bonds (distance) P-C4' energy: -60.175 flat angles C4'-P-C4' energy: -64.573 flat angles P-C4'-P energy: -46.509 tors. eta vs tors. theta energy: -70.236 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1135.672288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.672288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.072288 (E_RNA) where: Base-Base interactions energy: -661.418 where: short stacking energy: -278.325 Base-Backbone interact. energy: -0.733 local terms energy: -280.921638 where: bonds (distance) C4'-P energy: -58.296 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -58.336 flat angles P-C4'-P energy: -43.915 tors. eta vs tors. theta energy: -75.947 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1029.620793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.620793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.620793 (E_RNA) where: Base-Base interactions energy: -571.548 where: short stacking energy: -228.130 Base-Backbone interact. energy: -1.530 local terms energy: -267.543216 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -65.795 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -44.666 tors. eta vs tors. theta energy: -57.934 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1004.909148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.909148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.309148 (E_RNA) where: Base-Base interactions energy: -570.563 where: short stacking energy: -233.640 Base-Backbone interact. energy: -1.593 local terms energy: -240.153915 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -62.098 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -56.797 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -906.729053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.729053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.129053 (E_RNA) where: Base-Base interactions energy: -502.997 where: short stacking energy: -194.918 Base-Backbone interact. energy: -3.058 local terms energy: -208.073660 where: bonds (distance) C4'-P energy: -49.284 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1327.456730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.456730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.856730 (E_RNA) where: Base-Base interactions energy: -811.783 where: short stacking energy: -340.996 Base-Backbone interact. energy: 5.564 local terms energy: -319.638287 where: bonds (distance) C4'-P energy: -56.714 bonds (distance) P-C4' energy: -57.911 flat angles C4'-P-C4' energy: -72.923 flat angles P-C4'-P energy: -40.631 tors. eta vs tors. theta energy: -91.460 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1290.683326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.683326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.083326 (E_RNA) where: Base-Base interactions energy: -766.987 where: short stacking energy: -316.951 Base-Backbone interact. energy: -0.388 local terms energy: -321.708793 where: bonds (distance) C4'-P energy: -62.693 bonds (distance) P-C4' energy: -54.447 flat angles C4'-P-C4' energy: -65.035 flat angles P-C4'-P energy: -45.083 tors. eta vs tors. theta energy: -94.450 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1227.836569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.836569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.036569 (E_RNA) where: Base-Base interactions energy: -718.689 where: short stacking energy: -294.804 Base-Backbone interact. energy: -1.573 local terms energy: -307.774113 where: bonds (distance) C4'-P energy: -59.681 bonds (distance) P-C4' energy: -54.845 flat angles C4'-P-C4' energy: -64.025 flat angles P-C4'-P energy: -43.459 tors. eta vs tors. theta energy: -85.764 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1206.958511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.958511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.358511 (E_RNA) where: Base-Base interactions energy: -724.829 where: short stacking energy: -307.525 Base-Backbone interact. energy: 2.210 local terms energy: -291.739591 where: bonds (distance) C4'-P energy: -53.570 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -65.078 flat angles P-C4'-P energy: -42.776 tors. eta vs tors. theta energy: -76.708 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1165.957405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.957405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.157405 (E_RNA) where: Base-Base interactions energy: -673.636 where: short stacking energy: -287.356 Base-Backbone interact. energy: -2.733 local terms energy: -289.788744 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -61.792 flat angles C4'-P-C4' energy: -61.754 flat angles P-C4'-P energy: -39.905 tors. eta vs tors. theta energy: -79.010 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1149.280313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.280313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.880313 (E_RNA) where: Base-Base interactions energy: -679.637 where: short stacking energy: -282.351 Base-Backbone interact. energy: -0.878 local terms energy: -274.365181 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -61.174 flat angles C4'-P-C4' energy: -57.088 flat angles P-C4'-P energy: -46.929 tors. eta vs tors. theta energy: -74.309 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1141.718875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.718875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.518875 (E_RNA) where: Base-Base interactions energy: -681.667 where: short stacking energy: -280.662 Base-Backbone interact. energy: -0.946 local terms energy: -262.906205 where: bonds (distance) C4'-P energy: -52.926 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -83.071 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1043.657128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.657128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.857128 (E_RNA) where: Base-Base interactions energy: -591.381 where: short stacking energy: -242.605 Base-Backbone interact. energy: -1.751 local terms energy: -259.725071 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -64.006 flat angles P-C4'-P energy: -42.164 tors. eta vs tors. theta energy: -62.216 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -995.114935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.114935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.714935 (E_RNA) where: Base-Base interactions energy: -551.885 where: short stacking energy: -220.471 Base-Backbone interact. energy: 0.100 local terms energy: -248.930008 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -60.860 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -58.830 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -958.749859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.749859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.549859 (E_RNA) where: Base-Base interactions energy: -549.220 where: short stacking energy: -219.405 Base-Backbone interact. energy: -1.206 local terms energy: -212.123931 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1309.647149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.647149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.047149 (E_RNA) where: Base-Base interactions energy: -781.274 where: short stacking energy: -313.866 Base-Backbone interact. energy: 1.189 local terms energy: -327.961548 where: bonds (distance) C4'-P energy: -61.361 bonds (distance) P-C4' energy: -62.697 flat angles C4'-P-C4' energy: -60.981 flat angles P-C4'-P energy: -57.013 tors. eta vs tors. theta energy: -85.910 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1299.554091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.554091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.154091 (E_RNA) where: Base-Base interactions energy: -773.184 where: short stacking energy: -309.870 Base-Backbone interact. energy: -0.936 local terms energy: -331.033772 where: bonds (distance) C4'-P energy: -51.028 bonds (distance) P-C4' energy: -61.332 flat angles C4'-P-C4' energy: -72.114 flat angles P-C4'-P energy: -54.288 tors. eta vs tors. theta energy: -92.272 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1239.326746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.326746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.726746 (E_RNA) where: Base-Base interactions energy: -722.305 where: short stacking energy: -288.858 Base-Backbone interact. energy: 1.794 local terms energy: -317.216707 where: bonds (distance) C4'-P energy: -61.870 bonds (distance) P-C4' energy: -64.658 flat angles C4'-P-C4' energy: -68.341 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -83.199 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1219.522958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.522958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.322958 (E_RNA) where: Base-Base interactions energy: -717.453 where: short stacking energy: -284.485 Base-Backbone interact. energy: -1.528 local terms energy: -304.342223 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -62.662 flat angles C4'-P-C4' energy: -64.529 flat angles P-C4'-P energy: -41.780 tors. eta vs tors. theta energy: -80.371 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1170.882434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.882434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.082434 (E_RNA) where: Base-Base interactions energy: -682.040 where: short stacking energy: -277.673 Base-Backbone interact. energy: -3.063 local terms energy: -285.979688 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -54.654 flat angles C4'-P-C4' energy: -62.024 flat angles P-C4'-P energy: -42.347 tors. eta vs tors. theta energy: -76.526 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1166.252473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.252473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.852473 (E_RNA) where: Base-Base interactions energy: -678.111 where: short stacking energy: -266.151 Base-Backbone interact. energy: 0.611 local terms energy: -294.351727 where: bonds (distance) C4'-P energy: -57.508 bonds (distance) P-C4' energy: -57.235 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -50.730 tors. eta vs tors. theta energy: -74.712 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1077.812473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.812473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.212473 (E_RNA) where: Base-Base interactions energy: -624.777 where: short stacking energy: -252.417 Base-Backbone interact. energy: -0.580 local terms energy: -250.855344 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -58.137 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -63.184 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1052.546716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.546716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.346716 (E_RNA) where: Base-Base interactions energy: -585.769 where: short stacking energy: -229.059 Base-Backbone interact. energy: -2.318 local terms energy: -268.259418 where: bonds (distance) C4'-P energy: -55.152 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -64.288 flat angles P-C4'-P energy: -44.860 tors. eta vs tors. theta energy: -59.567 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1010.449392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.449392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.649392 (E_RNA) where: Base-Base interactions energy: -574.235 where: short stacking energy: -232.524 Base-Backbone interact. energy: -0.490 local terms energy: -244.924281 where: bonds (distance) C4'-P energy: -54.379 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -57.325 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -951.616168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.616168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.016168 (E_RNA) where: Base-Base interactions energy: -547.881 where: short stacking energy: -207.548 Base-Backbone interact. energy: -1.536 local terms energy: -209.598631 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -59.299 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1327.494448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.494448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.294448 (E_RNA) where: Base-Base interactions energy: -807.748 where: short stacking energy: -314.457 Base-Backbone interact. energy: 1.972 local terms energy: -325.518867 where: bonds (distance) C4'-P energy: -55.442 bonds (distance) P-C4' energy: -58.867 flat angles C4'-P-C4' energy: -65.877 flat angles P-C4'-P energy: -53.189 tors. eta vs tors. theta energy: -92.144 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1295.915785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.915785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.515785 (E_RNA) where: Base-Base interactions energy: -770.261 where: short stacking energy: -305.110 Base-Backbone interact. energy: -1.509 local terms energy: -329.745871 where: bonds (distance) C4'-P energy: -58.239 bonds (distance) P-C4' energy: -65.307 flat angles C4'-P-C4' energy: -61.143 flat angles P-C4'-P energy: -53.885 tors. eta vs tors. theta energy: -91.172 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1218.401731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.401731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.201731 (E_RNA) where: Base-Base interactions energy: -709.235 where: short stacking energy: -296.088 Base-Backbone interact. energy: -1.223 local terms energy: -311.742935 where: bonds (distance) C4'-P energy: -64.441 bonds (distance) P-C4' energy: -64.118 flat angles C4'-P-C4' energy: -65.149 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -86.027 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1219.288104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.288104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.288104 (E_RNA) where: Base-Base interactions energy: -725.870 where: short stacking energy: -299.723 Base-Backbone interact. energy: 1.583 local terms energy: -297.000767 where: bonds (distance) C4'-P energy: -54.325 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -64.657 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -85.918 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1182.334075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.334075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.734075 (E_RNA) where: Base-Base interactions energy: -679.683 where: short stacking energy: -305.883 Base-Backbone interact. energy: -0.995 local terms energy: -309.056471 where: bonds (distance) C4'-P energy: -58.919 bonds (distance) P-C4' energy: -58.421 flat angles C4'-P-C4' energy: -69.850 flat angles P-C4'-P energy: -39.755 tors. eta vs tors. theta energy: -82.110 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1158.335635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.335635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.335635 (E_RNA) where: Base-Base interactions energy: -692.858 where: short stacking energy: -286.861 Base-Backbone interact. energy: 1.391 local terms energy: -268.868601 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -52.484 flat angles P-C4'-P energy: -41.313 tors. eta vs tors. theta energy: -78.199 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1089.550746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.550746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.150746 (E_RNA) where: Base-Base interactions energy: -633.166 where: short stacking energy: -265.406 Base-Backbone interact. energy: -0.444 local terms energy: -261.540694 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -76.248 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1040.636002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.636002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.836002 (E_RNA) where: Base-Base interactions energy: -585.407 where: short stacking energy: -243.006 Base-Backbone interact. energy: -2.290 local terms energy: -262.139586 where: bonds (distance) C4'-P energy: -54.372 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -68.395 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -70.367 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -977.451271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.451271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.851271 (E_RNA) where: Base-Base interactions energy: -539.809 where: short stacking energy: -210.046 Base-Backbone interact. energy: -0.249 local terms energy: -253.792983 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -54.400 flat angles C4'-P-C4' energy: -60.695 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -55.411 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -963.839229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.839229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.239229 (E_RNA) where: Base-Base interactions energy: -558.063 where: short stacking energy: -216.080 Base-Backbone interact. energy: -3.093 local terms energy: -210.083922 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1306.074633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.074633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.274633 (E_RNA) where: Base-Base interactions energy: -800.735 where: short stacking energy: -314.738 Base-Backbone interact. energy: -1.819 local terms energy: -303.720129 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -58.121 flat angles C4'-P-C4' energy: -67.532 flat angles P-C4'-P energy: -41.078 tors. eta vs tors. theta energy: -88.977 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1239.164519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.164519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.964519 (E_RNA) where: Base-Base interactions energy: -718.182 where: short stacking energy: -293.153 Base-Backbone interact. energy: -1.645 local terms energy: -323.137328 where: bonds (distance) C4'-P energy: -60.458 bonds (distance) P-C4' energy: -60.606 flat angles C4'-P-C4' energy: -71.120 flat angles P-C4'-P energy: -49.301 tors. eta vs tors. theta energy: -81.653 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1265.432292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.432292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.632292 (E_RNA) where: Base-Base interactions energy: -762.624 where: short stacking energy: -309.696 Base-Backbone interact. energy: -2.055 local terms energy: -300.953938 where: bonds (distance) C4'-P energy: -55.774 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -61.990 flat angles P-C4'-P energy: -45.603 tors. eta vs tors. theta energy: -88.962 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1245.525390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.525390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.725390 (E_RNA) where: Base-Base interactions energy: -750.329 where: short stacking energy: -327.442 Base-Backbone interact. energy: -0.565 local terms energy: -294.831723 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -69.617 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -88.964 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1188.946451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.946451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.746451 (E_RNA) where: Base-Base interactions energy: -695.388 where: short stacking energy: -303.794 Base-Backbone interact. energy: -0.352 local terms energy: -297.006532 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -55.179 flat angles C4'-P-C4' energy: -70.475 flat angles P-C4'-P energy: -48.474 tors. eta vs tors. theta energy: -82.846 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1096.102510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.102510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.902510 (E_RNA) where: Base-Base interactions energy: -618.988 where: short stacking energy: -263.112 Base-Backbone interact. energy: 0.843 local terms energy: -281.756972 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -59.330 flat angles C4'-P-C4' energy: -56.838 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -75.014 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1110.403383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.403383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.403383 (E_RNA) where: Base-Base interactions energy: -641.151 where: short stacking energy: -273.070 Base-Backbone interact. energy: -3.434 local terms energy: -267.817705 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -60.972 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -71.183 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1024.656165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.656165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.456165 (E_RNA) where: Base-Base interactions energy: -585.511 where: short stacking energy: -236.000 Base-Backbone interact. energy: 2.185 local terms energy: -245.129364 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -50.395 flat angles C4'-P-C4' energy: -58.292 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -62.485 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1033.000070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.000070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.000070 (E_RNA) where: Base-Base interactions energy: -595.328 where: short stacking energy: -244.425 Base-Backbone interact. energy: 2.704 local terms energy: -242.375671 where: bonds (distance) C4'-P energy: -56.059 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -61.533 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -58.810 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -968.898728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.898728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.498728 (E_RNA) where: Base-Base interactions energy: -549.480 where: short stacking energy: -220.043 Base-Backbone interact. energy: -0.650 local terms energy: -233.368061 where: bonds (distance) C4'-P energy: -49.533 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -56.434 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1299.162533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.162533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.562533 (E_RNA) where: Base-Base interactions energy: -790.081 where: short stacking energy: -313.211 Base-Backbone interact. energy: -0.934 local terms energy: -315.547957 where: bonds (distance) C4'-P energy: -60.932 bonds (distance) P-C4' energy: -58.838 flat angles C4'-P-C4' energy: -64.231 flat angles P-C4'-P energy: -44.607 tors. eta vs tors. theta energy: -86.941 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1262.682549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.682549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.082549 (E_RNA) where: Base-Base interactions energy: -737.822 where: short stacking energy: -315.545 Base-Backbone interact. energy: 0.343 local terms energy: -323.603310 where: bonds (distance) C4'-P energy: -63.430 bonds (distance) P-C4' energy: -61.030 flat angles C4'-P-C4' energy: -62.640 flat angles P-C4'-P energy: -47.761 tors. eta vs tors. theta energy: -88.744 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1257.089583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.089583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.689583 (E_RNA) where: Base-Base interactions energy: -742.949 where: short stacking energy: -309.969 Base-Backbone interact. energy: 0.074 local terms energy: -319.814071 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -69.667 flat angles P-C4'-P energy: -52.190 tors. eta vs tors. theta energy: -93.053 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1211.796845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.796845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.196845 (E_RNA) where: Base-Base interactions energy: -712.327 where: short stacking energy: -298.085 Base-Backbone interact. energy: -0.293 local terms energy: -306.576643 where: bonds (distance) C4'-P energy: -54.854 bonds (distance) P-C4' energy: -59.617 flat angles C4'-P-C4' energy: -60.581 flat angles P-C4'-P energy: -46.395 tors. eta vs tors. theta energy: -85.129 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1186.135841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.135841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.135841 (E_RNA) where: Base-Base interactions energy: -687.447 where: short stacking energy: -304.269 Base-Backbone interact. energy: -0.934 local terms energy: -299.754716 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -63.140 flat angles C4'-P-C4' energy: -67.213 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -88.851 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1065.115434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.115434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.715434 (E_RNA) where: Base-Base interactions energy: -622.672 where: short stacking energy: -237.071 Base-Backbone interact. energy: 2.835 local terms energy: -250.878390 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -56.585 flat angles C4'-P-C4' energy: -58.887 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1082.063662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.063662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.263662 (E_RNA) where: Base-Base interactions energy: -611.768 where: short stacking energy: -265.846 Base-Backbone interact. energy: -3.046 local terms energy: -267.449530 where: bonds (distance) C4'-P energy: -50.757 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -57.634 flat angles P-C4'-P energy: -43.728 tors. eta vs tors. theta energy: -75.819 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1025.817969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.817969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.217969 (E_RNA) where: Base-Base interactions energy: -561.111 where: short stacking energy: -228.629 Base-Backbone interact. energy: -0.059 local terms energy: -263.047413 where: bonds (distance) C4'-P energy: -56.658 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -61.218 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -60.552 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1054.928263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.928263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.328263 (E_RNA) where: Base-Base interactions energy: -593.568 where: short stacking energy: -244.128 Base-Backbone interact. energy: -0.458 local terms energy: -259.302629 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -56.900 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -63.643 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -969.287539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.287539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.887539 (E_RNA) where: Base-Base interactions energy: -552.746 where: short stacking energy: -218.141 Base-Backbone interact. energy: -2.207 local terms energy: -219.934602 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -56.190 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1300.630897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.630897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.630897 (E_RNA) where: Base-Base interactions energy: -768.688 where: short stacking energy: -310.346 Base-Backbone interact. energy: 2.834 local terms energy: -336.777481 where: bonds (distance) C4'-P energy: -65.301 bonds (distance) P-C4' energy: -58.845 flat angles C4'-P-C4' energy: -75.240 flat angles P-C4'-P energy: -48.427 tors. eta vs tors. theta energy: -88.964 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1249.258221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.258221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.858221 (E_RNA) where: Base-Base interactions energy: -751.741 where: short stacking energy: -305.240 Base-Backbone interact. energy: -0.323 local terms energy: -302.794601 where: bonds (distance) C4'-P energy: -52.804 bonds (distance) P-C4' energy: -56.164 flat angles C4'-P-C4' energy: -65.356 flat angles P-C4'-P energy: -46.362 tors. eta vs tors. theta energy: -82.109 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1264.036448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.036448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.436448 (E_RNA) where: Base-Base interactions energy: -753.803 where: short stacking energy: -298.529 Base-Backbone interact. energy: -1.915 local terms energy: -306.719079 where: bonds (distance) C4'-P energy: -60.569 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -62.539 flat angles P-C4'-P energy: -40.428 tors. eta vs tors. theta energy: -92.342 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1240.052238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.052238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.452238 (E_RNA) where: Base-Base interactions energy: -728.808 where: short stacking energy: -306.057 Base-Backbone interact. energy: -2.293 local terms energy: -316.350967 where: bonds (distance) C4'-P energy: -62.758 bonds (distance) P-C4' energy: -62.334 flat angles C4'-P-C4' energy: -61.205 flat angles P-C4'-P energy: -40.332 tors. eta vs tors. theta energy: -89.720 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1162.796355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.796355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.996355 (E_RNA) where: Base-Base interactions energy: -666.803 where: short stacking energy: -285.944 Base-Backbone interact. energy: -0.477 local terms energy: -295.716810 where: bonds (distance) C4'-P energy: -54.069 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -58.758 flat angles P-C4'-P energy: -44.321 tors. eta vs tors. theta energy: -85.267 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1087.509310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.509310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.909310 (E_RNA) where: Base-Base interactions energy: -600.691 where: short stacking energy: -248.950 Base-Backbone interact. energy: -2.148 local terms energy: -283.070652 where: bonds (distance) C4'-P energy: -55.092 bonds (distance) P-C4' energy: -63.149 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -70.306 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1124.149308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.149308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.949308 (E_RNA) where: Base-Base interactions energy: -657.101 where: short stacking energy: -239.477 Base-Backbone interact. energy: -2.891 local terms energy: -267.957494 where: bonds (distance) C4'-P energy: -53.041 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -62.209 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -61.875 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1046.242628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.242628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.042628 (E_RNA) where: Base-Base interactions energy: -589.758 where: short stacking energy: -237.671 Base-Backbone interact. energy: -0.893 local terms energy: -259.391968 where: bonds (distance) C4'-P energy: -53.777 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -56.287 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -68.542 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1019.528203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.528203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.928203 (E_RNA) where: Base-Base interactions energy: -571.939 where: short stacking energy: -228.810 Base-Backbone interact. energy: -1.341 local terms energy: -253.648693 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -57.540 flat angles C4'-P-C4' energy: -58.612 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -54.674 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -964.980293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.980293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.380293 (E_RNA) where: Base-Base interactions energy: -540.862 where: short stacking energy: -210.070 Base-Backbone interact. energy: -0.841 local terms energy: -230.677815 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -50.696 flat angles C4'-P-C4' energy: -58.360 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1317.990718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.990718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.790718 (E_RNA) where: Base-Base interactions energy: -786.298 where: short stacking energy: -316.148 Base-Backbone interact. energy: -2.032 local terms energy: -333.460688 where: bonds (distance) C4'-P energy: -60.297 bonds (distance) P-C4' energy: -59.414 flat angles C4'-P-C4' energy: -71.651 flat angles P-C4'-P energy: -52.915 tors. eta vs tors. theta energy: -89.184 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1283.322579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.322579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.722579 (E_RNA) where: Base-Base interactions energy: -767.996 where: short stacking energy: -330.584 Base-Backbone interact. energy: -1.325 local terms energy: -312.401272 where: bonds (distance) C4'-P energy: -56.627 bonds (distance) P-C4' energy: -54.291 flat angles C4'-P-C4' energy: -69.559 flat angles P-C4'-P energy: -40.319 tors. eta vs tors. theta energy: -91.605 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1285.280631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.280631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.480631 (E_RNA) where: Base-Base interactions energy: -778.808 where: short stacking energy: -306.271 Base-Backbone interact. energy: 0.639 local terms energy: -307.311350 where: bonds (distance) C4'-P energy: -54.154 bonds (distance) P-C4' energy: -65.289 flat angles C4'-P-C4' energy: -60.842 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -85.941 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1230.615799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.615799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.815799 (E_RNA) where: Base-Base interactions energy: -723.779 where: short stacking energy: -302.671 Base-Backbone interact. energy: 0.333 local terms energy: -316.369702 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -68.873 flat angles C4'-P-C4' energy: -71.634 flat angles P-C4'-P energy: -42.965 tors. eta vs tors. theta energy: -85.013 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1192.100582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.100582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.100582 (E_RNA) where: Base-Base interactions energy: -711.307 where: short stacking energy: -295.766 Base-Backbone interact. energy: -0.874 local terms energy: -290.919791 where: bonds (distance) C4'-P energy: -54.089 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -62.505 flat angles P-C4'-P energy: -42.833 tors. eta vs tors. theta energy: -80.654 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1181.066800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.066800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.066800 (E_RNA) where: Base-Base interactions energy: -687.924 where: short stacking energy: -253.004 Base-Backbone interact. energy: -2.226 local terms energy: -301.916753 where: bonds (distance) C4'-P energy: -53.127 bonds (distance) P-C4' energy: -58.216 flat angles C4'-P-C4' energy: -61.190 flat angles P-C4'-P energy: -48.974 tors. eta vs tors. theta energy: -80.410 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1050.666063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.666063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.866063 (E_RNA) where: Base-Base interactions energy: -604.276 where: short stacking energy: -236.109 Base-Backbone interact. energy: 2.652 local terms energy: -249.242608 where: bonds (distance) C4'-P energy: -61.701 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -64.054 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -56.434 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1034.811206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.811206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.811206 (E_RNA) where: Base-Base interactions energy: -615.931 where: short stacking energy: -233.828 Base-Backbone interact. energy: 1.380 local terms energy: -231.259926 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -62.128 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -58.728 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1018.639687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.639687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.239687 (E_RNA) where: Base-Base interactions energy: -582.144 where: short stacking energy: -222.938 Base-Backbone interact. energy: 1.013 local terms energy: -243.108471 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -43.901 tors. eta vs tors. theta energy: -57.376 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -952.606970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.606970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.606970 (E_RNA) where: Base-Base interactions energy: -547.017 where: short stacking energy: -225.084 Base-Backbone interact. energy: -0.624 local terms energy: -215.966657 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -53.117 flat angles C4'-P-C4' energy: -46.484 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -59.240 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1318.500320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.500320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.900320 (E_RNA) where: Base-Base interactions energy: -784.959 where: short stacking energy: -319.109 Base-Backbone interact. energy: -0.896 local terms energy: -331.045777 where: bonds (distance) C4'-P energy: -57.580 bonds (distance) P-C4' energy: -56.573 flat angles C4'-P-C4' energy: -71.679 flat angles P-C4'-P energy: -50.831 tors. eta vs tors. theta energy: -94.382 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1249.065730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.065730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.865730 (E_RNA) where: Base-Base interactions energy: -751.032 where: short stacking energy: -316.480 Base-Backbone interact. energy: 1.651 local terms energy: -303.484595 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -59.766 flat angles C4'-P-C4' energy: -69.108 flat angles P-C4'-P energy: -44.032 tors. eta vs tors. theta energy: -79.146 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1273.495219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.495219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.495219 (E_RNA) where: Base-Base interactions energy: -745.787 where: short stacking energy: -324.457 Base-Backbone interact. energy: -0.952 local terms energy: -328.756722 where: bonds (distance) C4'-P energy: -60.304 bonds (distance) P-C4' energy: -53.606 flat angles C4'-P-C4' energy: -74.387 flat angles P-C4'-P energy: -51.342 tors. eta vs tors. theta energy: -89.118 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1216.437097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.437097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.837097 (E_RNA) where: Base-Base interactions energy: -722.930 where: short stacking energy: -296.145 Base-Backbone interact. energy: 0.996 local terms energy: -292.903274 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -64.469 flat angles P-C4'-P energy: -45.022 tors. eta vs tors. theta energy: -83.635 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1182.235581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.235581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.635581 (E_RNA) where: Base-Base interactions energy: -687.587 where: short stacking energy: -287.397 Base-Backbone interact. energy: -0.946 local terms energy: -301.102525 where: bonds (distance) C4'-P energy: -52.628 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -68.486 flat angles P-C4'-P energy: -44.956 tors. eta vs tors. theta energy: -84.450 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1165.438419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.438419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.638419 (E_RNA) where: Base-Base interactions energy: -689.474 where: short stacking energy: -288.720 Base-Backbone interact. energy: -0.962 local terms energy: -275.202991 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -62.128 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -78.828 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1058.075793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.075793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.075793 (E_RNA) where: Base-Base interactions energy: -630.728 where: short stacking energy: -245.087 Base-Backbone interact. energy: 0.944 local terms energy: -230.292022 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -56.920 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -53.869 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -990.741444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.741444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.741444 (E_RNA) where: Base-Base interactions energy: -584.239 where: short stacking energy: -236.452 Base-Backbone interact. energy: -1.914 local terms energy: -206.588156 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1012.147083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.147083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.147083 (E_RNA) where: Base-Base interactions energy: -560.716 where: short stacking energy: -223.173 Base-Backbone interact. energy: -0.528 local terms energy: -252.902451 where: bonds (distance) C4'-P energy: -53.324 bonds (distance) P-C4' energy: -56.663 flat angles C4'-P-C4' energy: -52.672 flat angles P-C4'-P energy: -38.193 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -949.944865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.944865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.944865 (E_RNA) where: Base-Base interactions energy: -528.126 where: short stacking energy: -211.804 Base-Backbone interact. energy: -1.430 local terms energy: -222.388069 where: bonds (distance) C4'-P energy: -55.049 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1324.083314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.083314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.283314 (E_RNA) where: Base-Base interactions energy: -779.851 where: short stacking energy: -323.101 Base-Backbone interact. energy: -0.980 local terms energy: -343.452650 where: bonds (distance) C4'-P energy: -65.404 bonds (distance) P-C4' energy: -67.239 flat angles C4'-P-C4' energy: -69.498 flat angles P-C4'-P energy: -53.905 tors. eta vs tors. theta energy: -87.406 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1260.761321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.761321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.761321 (E_RNA) where: Base-Base interactions energy: -750.110 where: short stacking energy: -287.667 Base-Backbone interact. energy: -0.925 local terms energy: -311.726469 where: bonds (distance) C4'-P energy: -59.164 bonds (distance) P-C4' energy: -65.665 flat angles C4'-P-C4' energy: -63.048 flat angles P-C4'-P energy: -48.060 tors. eta vs tors. theta energy: -75.789 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1259.567285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.567285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.367285 (E_RNA) where: Base-Base interactions energy: -729.026 where: short stacking energy: -311.952 Base-Backbone interact. energy: -1.769 local terms energy: -332.572429 where: bonds (distance) C4'-P energy: -56.822 bonds (distance) P-C4' energy: -71.180 flat angles C4'-P-C4' energy: -70.669 flat angles P-C4'-P energy: -43.965 tors. eta vs tors. theta energy: -89.937 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1194.185418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.185418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.385418 (E_RNA) where: Base-Base interactions energy: -700.882 where: short stacking energy: -287.635 Base-Backbone interact. energy: -0.699 local terms energy: -292.805113 where: bonds (distance) C4'-P energy: -48.536 bonds (distance) P-C4' energy: -60.171 flat angles C4'-P-C4' energy: -68.188 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -79.228 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1208.246045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.246045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.046045 (E_RNA) where: Base-Base interactions energy: -702.433 where: short stacking energy: -289.176 Base-Backbone interact. energy: -0.281 local terms energy: -309.331565 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -52.860 flat angles C4'-P-C4' energy: -67.010 flat angles P-C4'-P energy: -45.600 tors. eta vs tors. theta energy: -90.917 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1162.375120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.375120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.975120 (E_RNA) where: Base-Base interactions energy: -675.170 where: short stacking energy: -258.119 Base-Backbone interact. energy: -2.567 local terms energy: -290.237304 where: bonds (distance) C4'-P energy: -56.918 bonds (distance) P-C4' energy: -58.221 flat angles C4'-P-C4' energy: -60.634 flat angles P-C4'-P energy: -42.859 tors. eta vs tors. theta energy: -71.605 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1056.872532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.872532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.672532 (E_RNA) where: Base-Base interactions energy: -613.557 where: short stacking energy: -235.313 Base-Backbone interact. energy: -2.390 local terms energy: -244.725572 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -55.948 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -65.022 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1017.182290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.182290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.182290 (E_RNA) where: Base-Base interactions energy: -576.599 where: short stacking energy: -244.788 Base-Backbone interact. energy: 4.183 local terms energy: -246.766213 where: bonds (distance) C4'-P energy: -50.981 bonds (distance) P-C4' energy: -53.753 flat angles C4'-P-C4' energy: -58.925 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -55.009 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1016.560152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.560152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.760152 (E_RNA) where: Base-Base interactions energy: -571.326 where: short stacking energy: -229.542 Base-Backbone interact. energy: -1.124 local terms energy: -244.309805 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -56.026 flat angles C4'-P-C4' energy: -58.288 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -56.466 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -960.387224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.387224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.187224 (E_RNA) where: Base-Base interactions energy: -524.537 where: short stacking energy: -214.610 Base-Backbone interact. energy: -0.407 local terms energy: -239.243216 where: bonds (distance) C4'-P energy: -57.951 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -56.368 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1321.135764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.135764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.335764 (E_RNA) where: Base-Base interactions energy: -782.476 where: short stacking energy: -312.390 Base-Backbone interact. energy: -1.857 local terms energy: -337.002951 where: bonds (distance) C4'-P energy: -57.983 bonds (distance) P-C4' energy: -64.203 flat angles C4'-P-C4' energy: -72.773 flat angles P-C4'-P energy: -54.281 tors. eta vs tors. theta energy: -87.763 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1264.223630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.223630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.423630 (E_RNA) where: Base-Base interactions energy: -758.457 where: short stacking energy: -315.939 Base-Backbone interact. energy: -2.636 local terms energy: -303.331288 where: bonds (distance) C4'-P energy: -61.577 bonds (distance) P-C4' energy: -54.802 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -86.536 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1243.592753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.592753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.992753 (E_RNA) where: Base-Base interactions energy: -733.639 where: short stacking energy: -278.575 Base-Backbone interact. energy: -0.987 local terms energy: -307.366951 where: bonds (distance) C4'-P energy: -58.879 bonds (distance) P-C4' energy: -61.086 flat angles C4'-P-C4' energy: -65.005 flat angles P-C4'-P energy: -44.441 tors. eta vs tors. theta energy: -77.956 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1232.149739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.149739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.949739 (E_RNA) where: Base-Base interactions energy: -719.035 where: short stacking energy: -288.008 Base-Backbone interact. energy: -2.858 local terms energy: -314.056500 where: bonds (distance) C4'-P energy: -54.563 bonds (distance) P-C4' energy: -64.291 flat angles C4'-P-C4' energy: -67.874 flat angles P-C4'-P energy: -42.407 tors. eta vs tors. theta energy: -84.922 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1164.818692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.818692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.218692 (E_RNA) where: Base-Base interactions energy: -672.776 where: short stacking energy: -252.234 Base-Backbone interact. energy: -2.095 local terms energy: -288.347299 where: bonds (distance) C4'-P energy: -56.402 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -63.882 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -78.949 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1149.331875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.331875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.731875 (E_RNA) where: Base-Base interactions energy: -680.032 where: short stacking energy: -285.110 Base-Backbone interact. energy: -0.213 local terms energy: -276.486772 where: bonds (distance) C4'-P energy: -57.369 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -82.031 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1065.347149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.347149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.147149 (E_RNA) where: Base-Base interactions energy: -612.565 where: short stacking energy: -241.211 Base-Backbone interact. energy: -2.342 local terms energy: -254.240110 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -51.915 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -57.813 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1040.884765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.884765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.884765 (E_RNA) where: Base-Base interactions energy: -586.276 where: short stacking energy: -228.378 Base-Backbone interact. energy: -1.436 local terms energy: -255.173233 where: bonds (distance) C4'-P energy: -55.805 bonds (distance) P-C4' energy: -54.377 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -59.041 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1027.660500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.660500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.460500 (E_RNA) where: Base-Base interactions energy: -580.453 where: short stacking energy: -241.627 Base-Backbone interact. energy: -1.159 local terms energy: -249.848884 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -63.964 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -62.179 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -971.058757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.058757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.858757 (E_RNA) where: Base-Base interactions energy: -542.808 where: short stacking energy: -217.329 Base-Backbone interact. energy: 1.846 local terms energy: -242.897154 where: bonds (distance) C4'-P energy: -56.131 bonds (distance) P-C4' energy: -51.828 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1317.159257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.159257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.559257 (E_RNA) where: Base-Base interactions energy: -784.996 where: short stacking energy: -324.860 Base-Backbone interact. energy: -0.766 local terms energy: -329.797256 where: bonds (distance) C4'-P energy: -59.758 bonds (distance) P-C4' energy: -62.686 flat angles C4'-P-C4' energy: -68.321 flat angles P-C4'-P energy: -54.003 tors. eta vs tors. theta energy: -85.029 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1283.293280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.293280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.493280 (E_RNA) where: Base-Base interactions energy: -751.267 where: short stacking energy: -301.017 Base-Backbone interact. energy: -0.881 local terms energy: -331.344875 where: bonds (distance) C4'-P energy: -65.367 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -71.376 flat angles P-C4'-P energy: -51.661 tors. eta vs tors. theta energy: -89.795 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1257.007496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.007496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.207496 (E_RNA) where: Base-Base interactions energy: -745.633 where: short stacking energy: -314.086 Base-Backbone interact. energy: 0.142 local terms energy: -311.717026 where: bonds (distance) C4'-P energy: -49.899 bonds (distance) P-C4' energy: -68.894 flat angles C4'-P-C4' energy: -68.426 flat angles P-C4'-P energy: -42.933 tors. eta vs tors. theta energy: -81.565 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1253.533869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.533869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.733869 (E_RNA) where: Base-Base interactions energy: -732.318 where: short stacking energy: -301.807 Base-Backbone interact. energy: -0.804 local terms energy: -320.612648 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -60.585 flat angles C4'-P-C4' energy: -72.110 flat angles P-C4'-P energy: -49.238 tors. eta vs tors. theta energy: -88.059 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1182.697165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.697165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.697165 (E_RNA) where: Base-Base interactions energy: -688.567 where: short stacking energy: -279.984 Base-Backbone interact. energy: -0.760 local terms energy: -295.369583 where: bonds (distance) C4'-P energy: -55.564 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -64.933 flat angles P-C4'-P energy: -46.729 tors. eta vs tors. theta energy: -80.729 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1182.571122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.571122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.571122 (E_RNA) where: Base-Base interactions energy: -693.569 where: short stacking energy: -298.164 Base-Backbone interact. energy: 1.458 local terms energy: -292.459652 where: bonds (distance) C4'-P energy: -54.745 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -67.821 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -82.377 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1100.528034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.528034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.128034 (E_RNA) where: Base-Base interactions energy: -656.245 where: short stacking energy: -253.628 Base-Backbone interact. energy: -2.120 local terms energy: -247.763162 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -54.892 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -70.580 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1056.206952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.206952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.006952 (E_RNA) where: Base-Base interactions energy: -602.701 where: short stacking energy: -244.149 Base-Backbone interact. energy: 2.091 local terms energy: -259.397110 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -65.924 flat angles P-C4'-P energy: -40.939 tors. eta vs tors. theta energy: -56.191 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -989.470300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.470300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.070300 (E_RNA) where: Base-Base interactions energy: -550.171 where: short stacking energy: -221.047 Base-Backbone interact. energy: -0.895 local terms energy: -244.004151 where: bonds (distance) C4'-P energy: -51.010 bonds (distance) P-C4' energy: -56.860 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -947.527562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.527562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.327562 (E_RNA) where: Base-Base interactions energy: -517.335 where: short stacking energy: -208.661 Base-Backbone interact. energy: -1.630 local terms energy: -232.362547 where: bonds (distance) C4'-P energy: -57.596 bonds (distance) P-C4' energy: -54.441 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1294.211486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.211486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.411486 (E_RNA) where: Base-Base interactions energy: -761.908 where: short stacking energy: -314.412 Base-Backbone interact. energy: -0.221 local terms energy: -332.282200 where: bonds (distance) C4'-P energy: -56.932 bonds (distance) P-C4' energy: -62.851 flat angles C4'-P-C4' energy: -73.398 flat angles P-C4'-P energy: -52.922 tors. eta vs tors. theta energy: -86.178 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1268.016621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.016621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.016621 (E_RNA) where: Base-Base interactions energy: -739.670 where: short stacking energy: -306.845 Base-Backbone interact. energy: -1.360 local terms energy: -328.986396 where: bonds (distance) C4'-P energy: -65.210 bonds (distance) P-C4' energy: -64.349 flat angles C4'-P-C4' energy: -65.966 flat angles P-C4'-P energy: -51.487 tors. eta vs tors. theta energy: -81.974 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1277.118747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.118747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.718747 (E_RNA) where: Base-Base interactions energy: -767.040 where: short stacking energy: -319.043 Base-Backbone interact. energy: -1.033 local terms energy: -314.645807 where: bonds (distance) C4'-P energy: -56.834 bonds (distance) P-C4' energy: -61.390 flat angles C4'-P-C4' energy: -63.931 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -94.340 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1234.994033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.994033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.794033 (E_RNA) where: Base-Base interactions energy: -703.461 where: short stacking energy: -292.958 Base-Backbone interact. energy: -0.271 local terms energy: -335.062599 where: bonds (distance) C4'-P energy: -59.688 bonds (distance) P-C4' energy: -66.176 flat angles C4'-P-C4' energy: -71.669 flat angles P-C4'-P energy: -46.440 tors. eta vs tors. theta energy: -91.090 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1191.019926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.019926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.019926 (E_RNA) where: Base-Base interactions energy: -704.839 where: short stacking energy: -283.649 Base-Backbone interact. energy: -0.754 local terms energy: -287.427080 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -52.171 flat angles C4'-P-C4' energy: -61.450 flat angles P-C4'-P energy: -42.265 tors. eta vs tors. theta energy: -87.895 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1112.469425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.469425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.869425 (E_RNA) where: Base-Base interactions energy: -635.607 where: short stacking energy: -270.601 Base-Backbone interact. energy: -0.446 local terms energy: -283.816562 where: bonds (distance) C4'-P energy: -57.547 bonds (distance) P-C4' energy: -58.184 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -70.560 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1128.877021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.877021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.877021 (E_RNA) where: Base-Base interactions energy: -657.803 where: short stacking energy: -269.018 Base-Backbone interact. energy: -2.928 local terms energy: -270.145789 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -57.911 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -74.685 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1063.075235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.075235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.075235 (E_RNA) where: Base-Base interactions energy: -586.012 where: short stacking energy: -235.498 Base-Backbone interact. energy: -4.127 local terms energy: -274.935739 where: bonds (distance) C4'-P energy: -56.532 bonds (distance) P-C4' energy: -54.767 flat angles C4'-P-C4' energy: -61.023 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -67.362 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -998.777089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.777089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.177089 (E_RNA) where: Base-Base interactions energy: -560.080 where: short stacking energy: -208.262 Base-Backbone interact. energy: -2.559 local terms energy: -243.537848 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -56.701 flat angles C4'-P-C4' energy: -63.178 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -993.440198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.440198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.440198 (E_RNA) where: Base-Base interactions energy: -562.269 where: short stacking energy: -218.796 Base-Backbone interact. energy: 2.071 local terms energy: -235.242395 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -55.481 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1285.687142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.687142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.487142 (E_RNA) where: Base-Base interactions energy: -780.115 where: short stacking energy: -305.785 Base-Backbone interact. energy: -2.087 local terms energy: -307.285180 where: bonds (distance) C4'-P energy: -60.498 bonds (distance) P-C4' energy: -56.047 flat angles C4'-P-C4' energy: -70.595 flat angles P-C4'-P energy: -41.390 tors. eta vs tors. theta energy: -78.755 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1301.078446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.078446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.078446 (E_RNA) where: Base-Base interactions energy: -774.084 where: short stacking energy: -312.425 Base-Backbone interact. energy: 1.798 local terms energy: -330.793169 where: bonds (distance) C4'-P energy: -58.160 bonds (distance) P-C4' energy: -59.006 flat angles C4'-P-C4' energy: -73.800 flat angles P-C4'-P energy: -48.684 tors. eta vs tors. theta energy: -91.143 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1279.893924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.893924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.293924 (E_RNA) where: Base-Base interactions energy: -755.983 where: short stacking energy: -306.434 Base-Backbone interact. energy: -1.052 local terms energy: -321.259074 where: bonds (distance) C4'-P energy: -55.724 bonds (distance) P-C4' energy: -58.190 flat angles C4'-P-C4' energy: -69.106 flat angles P-C4'-P energy: -47.819 tors. eta vs tors. theta energy: -90.419 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1195.308377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.308377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.908377 (E_RNA) where: Base-Base interactions energy: -703.628 where: short stacking energy: -270.074 Base-Backbone interact. energy: -1.858 local terms energy: -295.421593 where: bonds (distance) C4'-P energy: -51.509 bonds (distance) P-C4' energy: -67.821 flat angles C4'-P-C4' energy: -62.798 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -72.317 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1159.152592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.152592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.952592 (E_RNA) where: Base-Base interactions energy: -694.089 where: short stacking energy: -273.985 Base-Backbone interact. energy: 0.162 local terms energy: -269.025314 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -76.523 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1096.698195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.698195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.698195 (E_RNA) where: Base-Base interactions energy: -644.775 where: short stacking energy: -260.066 Base-Backbone interact. energy: -0.647 local terms energy: -253.275980 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -57.194 flat angles P-C4'-P energy: -42.868 tors. eta vs tors. theta energy: -65.100 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1148.451465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.451465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.651465 (E_RNA) where: Base-Base interactions energy: -686.913 where: short stacking energy: -277.217 Base-Backbone interact. energy: 2.877 local terms energy: -264.615333 where: bonds (distance) C4'-P energy: -51.628 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -57.911 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -78.121 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1092.503102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.503102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.503102 (E_RNA) where: Base-Base interactions energy: -622.281 where: short stacking energy: -251.261 Base-Backbone interact. energy: 0.384 local terms energy: -272.605952 where: bonds (distance) C4'-P energy: -51.793 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -62.727 flat angles P-C4'-P energy: -37.585 tors. eta vs tors. theta energy: -75.844 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -991.767118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.767118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.767118 (E_RNA) where: Base-Base interactions energy: -567.834 where: short stacking energy: -233.549 Base-Backbone interact. energy: -1.528 local terms energy: -224.405331 where: bonds (distance) C4'-P energy: -51.015 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -58.798 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -53.396 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -961.658608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.658608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.658608 (E_RNA) where: Base-Base interactions energy: -537.034 where: short stacking energy: -215.965 Base-Backbone interact. energy: -3.592 local terms energy: -223.032468 where: bonds (distance) C4'-P energy: -53.035 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -60.729 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1270.365723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.365723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.165723 (E_RNA) where: Base-Base interactions energy: -755.571 where: short stacking energy: -303.787 Base-Backbone interact. energy: -1.221 local terms energy: -317.374025 where: bonds (distance) C4'-P energy: -62.298 bonds (distance) P-C4' energy: -55.699 flat angles C4'-P-C4' energy: -74.335 flat angles P-C4'-P energy: -47.114 tors. eta vs tors. theta energy: -77.927 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1280.721743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.721743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.121743 (E_RNA) where: Base-Base interactions energy: -774.845 where: short stacking energy: -323.304 Base-Backbone interact. energy: 0.109 local terms energy: -313.386178 where: bonds (distance) C4'-P energy: -56.443 bonds (distance) P-C4' energy: -56.750 flat angles C4'-P-C4' energy: -68.607 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -89.069 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1262.730648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.730648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.530648 (E_RNA) where: Base-Base interactions energy: -740.993 where: short stacking energy: -299.944 Base-Backbone interact. energy: -2.028 local terms energy: -323.510205 where: bonds (distance) C4'-P energy: -55.704 bonds (distance) P-C4' energy: -51.700 flat angles C4'-P-C4' energy: -75.703 flat angles P-C4'-P energy: -45.041 tors. eta vs tors. theta energy: -95.362 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1221.638120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.638120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.638120 (E_RNA) where: Base-Base interactions energy: -737.056 where: short stacking energy: -305.740 Base-Backbone interact. energy: 0.519 local terms energy: -296.100795 where: bonds (distance) C4'-P energy: -57.701 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -66.534 flat angles P-C4'-P energy: -42.544 tors. eta vs tors. theta energy: -88.908 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1176.690324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.690324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.690324 (E_RNA) where: Base-Base interactions energy: -682.726 where: short stacking energy: -278.222 Base-Backbone interact. energy: -1.256 local terms energy: -303.708136 where: bonds (distance) C4'-P energy: -49.314 bonds (distance) P-C4' energy: -58.345 flat angles C4'-P-C4' energy: -70.364 flat angles P-C4'-P energy: -45.918 tors. eta vs tors. theta energy: -79.767 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1108.386598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.386598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.386598 (E_RNA) where: Base-Base interactions energy: -651.280 where: short stacking energy: -273.069 Base-Backbone interact. energy: -1.415 local terms energy: -257.691366 where: bonds (distance) C4'-P energy: -50.892 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -54.296 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -76.811 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1095.896662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.896662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.896662 (E_RNA) where: Base-Base interactions energy: -637.392 where: short stacking energy: -262.976 Base-Backbone interact. energy: -1.445 local terms energy: -259.060278 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -56.899 flat angles C4'-P-C4' energy: -61.247 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -69.881 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1065.745537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.745537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.945537 (E_RNA) where: Base-Base interactions energy: -607.631 where: short stacking energy: -256.043 Base-Backbone interact. energy: -1.081 local terms energy: -266.233710 where: bonds (distance) C4'-P energy: -47.462 bonds (distance) P-C4' energy: -57.582 flat angles C4'-P-C4' energy: -59.728 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -68.081 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1027.871761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.871761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.671761 (E_RNA) where: Base-Base interactions energy: -578.394 where: short stacking energy: -242.481 Base-Backbone interact. energy: -2.959 local terms energy: -250.318256 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -57.530 flat angles C4'-P-C4' energy: -59.550 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -59.501 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -950.575316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.575316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.375316 (E_RNA) where: Base-Base interactions energy: -527.235 where: short stacking energy: -212.228 Base-Backbone interact. energy: 3.297 local terms energy: -239.436447 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -56.305 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -52.720 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1304.753249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.753249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.753249 (E_RNA) where: Base-Base interactions energy: -771.994 where: short stacking energy: -326.783 Base-Backbone interact. energy: -1.966 local terms energy: -332.793313 where: bonds (distance) C4'-P energy: -61.299 bonds (distance) P-C4' energy: -65.282 flat angles C4'-P-C4' energy: -65.916 flat angles P-C4'-P energy: -50.218 tors. eta vs tors. theta energy: -90.078 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1279.370172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.370172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.570172 (E_RNA) where: Base-Base interactions energy: -767.534 where: short stacking energy: -303.667 Base-Backbone interact. energy: -1.129 local terms energy: -310.907115 where: bonds (distance) C4'-P energy: -55.133 bonds (distance) P-C4' energy: -57.412 flat angles C4'-P-C4' energy: -68.973 flat angles P-C4'-P energy: -48.813 tors. eta vs tors. theta energy: -80.576 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1271.381971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.381971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.581971 (E_RNA) where: Base-Base interactions energy: -763.268 where: short stacking energy: -311.560 Base-Backbone interact. energy: -2.403 local terms energy: -305.910327 where: bonds (distance) C4'-P energy: -53.853 bonds (distance) P-C4' energy: -54.025 flat angles C4'-P-C4' energy: -68.176 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -87.439 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1220.780831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.780831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.980831 (E_RNA) where: Base-Base interactions energy: -716.724 where: short stacking energy: -291.342 Base-Backbone interact. energy: -1.791 local terms energy: -302.465182 where: bonds (distance) C4'-P energy: -58.714 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -65.678 flat angles P-C4'-P energy: -47.930 tors. eta vs tors. theta energy: -82.311 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1220.135960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.135960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.135960 (E_RNA) where: Base-Base interactions energy: -720.786 where: short stacking energy: -296.829 Base-Backbone interact. energy: -2.722 local terms energy: -298.628735 where: bonds (distance) C4'-P energy: -53.131 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -68.448 flat angles P-C4'-P energy: -44.652 tors. eta vs tors. theta energy: -81.930 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1149.059312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.059312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.259312 (E_RNA) where: Base-Base interactions energy: -676.112 where: short stacking energy: -266.565 Base-Backbone interact. energy: -0.069 local terms energy: -273.079033 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -59.666 flat angles C4'-P-C4' energy: -57.927 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -75.784 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1141.678298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.678298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.478298 (E_RNA) where: Base-Base interactions energy: -662.210 where: short stacking energy: -272.317 Base-Backbone interact. energy: -1.088 local terms energy: -282.180230 where: bonds (distance) C4'-P energy: -63.226 bonds (distance) P-C4' energy: -54.513 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -74.396 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1050.884036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.884036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.684036 (E_RNA) where: Base-Base interactions energy: -587.011 where: short stacking energy: -227.554 Base-Backbone interact. energy: -0.163 local terms energy: -276.509940 where: bonds (distance) C4'-P energy: -54.584 bonds (distance) P-C4' energy: -60.504 flat angles C4'-P-C4' energy: -54.731 flat angles P-C4'-P energy: -41.610 tors. eta vs tors. theta energy: -65.082 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1006.883951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.883951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.683951 (E_RNA) where: Base-Base interactions energy: -566.085 where: short stacking energy: -230.549 Base-Backbone interact. energy: 3.729 local terms energy: -248.328419 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -58.878 flat angles C4'-P-C4' energy: -61.873 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -990.408927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.408927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.808927 (E_RNA) where: Base-Base interactions energy: -573.206 where: short stacking energy: -227.296 Base-Backbone interact. energy: -1.291 local terms energy: -232.312013 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -64.859 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1312.371222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.371222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.371222 (E_RNA) where: Base-Base interactions energy: -774.093 where: short stacking energy: -335.641 Base-Backbone interact. energy: -1.515 local terms energy: -338.763539 where: bonds (distance) C4'-P energy: -68.359 bonds (distance) P-C4' energy: -68.832 flat angles C4'-P-C4' energy: -71.686 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -94.800 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1293.944844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.944844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.344844 (E_RNA) where: Base-Base interactions energy: -750.163 where: short stacking energy: -314.845 Base-Backbone interact. energy: -2.106 local terms energy: -340.075408 where: bonds (distance) C4'-P energy: -59.757 bonds (distance) P-C4' energy: -63.945 flat angles C4'-P-C4' energy: -67.632 flat angles P-C4'-P energy: -51.689 tors. eta vs tors. theta energy: -97.051 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1244.760801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.760801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.960801 (E_RNA) where: Base-Base interactions energy: -741.976 where: short stacking energy: -307.292 Base-Backbone interact. energy: -2.562 local terms energy: -300.422941 where: bonds (distance) C4'-P energy: -58.204 bonds (distance) P-C4' energy: -57.919 flat angles C4'-P-C4' energy: -63.593 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -79.835 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1259.157430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.157430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.757430 (E_RNA) where: Base-Base interactions energy: -733.626 where: short stacking energy: -303.109 Base-Backbone interact. energy: -1.633 local terms energy: -329.498641 where: bonds (distance) C4'-P energy: -58.009 bonds (distance) P-C4' energy: -59.043 flat angles C4'-P-C4' energy: -73.371 flat angles P-C4'-P energy: -53.758 tors. eta vs tors. theta energy: -85.318 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1158.873552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.873552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.073552 (E_RNA) where: Base-Base interactions energy: -693.248 where: short stacking energy: -278.322 Base-Backbone interact. energy: -1.037 local terms energy: -264.788100 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -63.571 flat angles P-C4'-P energy: -37.793 tors. eta vs tors. theta energy: -71.781 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1130.707183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.707183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.107183 (E_RNA) where: Base-Base interactions energy: -661.417 where: short stacking energy: -261.238 Base-Backbone interact. energy: -1.969 local terms energy: -274.721319 where: bonds (distance) C4'-P energy: -54.889 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -61.685 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -72.067 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1131.588990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.588990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.788990 (E_RNA) where: Base-Base interactions energy: -665.237 where: short stacking energy: -261.026 Base-Backbone interact. energy: -1.652 local terms energy: -264.900423 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -55.498 flat angles P-C4'-P energy: -39.005 tors. eta vs tors. theta energy: -73.648 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1061.121095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.121095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.521095 (E_RNA) where: Base-Base interactions energy: -602.691 where: short stacking energy: -238.520 Base-Backbone interact. energy: -2.479 local terms energy: -254.352058 where: bonds (distance) C4'-P energy: -56.770 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -55.366 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -63.212 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1024.146045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.146045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.746045 (E_RNA) where: Base-Base interactions energy: -587.742 where: short stacking energy: -245.849 Base-Backbone interact. energy: 3.124 local terms energy: -245.127546 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -64.387 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -974.705075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.705075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.305075 (E_RNA) where: Base-Base interactions energy: -552.610 where: short stacking energy: -216.719 Base-Backbone interact. energy: -1.603 local terms energy: -226.091677 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -58.238 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -52.511 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1303.111036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.111036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.311036 (E_RNA) where: Base-Base interactions energy: -771.542 where: short stacking energy: -322.791 Base-Backbone interact. energy: -0.890 local terms energy: -330.879186 where: bonds (distance) C4'-P energy: -56.776 bonds (distance) P-C4' energy: -62.940 flat angles C4'-P-C4' energy: -74.469 flat angles P-C4'-P energy: -46.741 tors. eta vs tors. theta energy: -89.954 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1270.826858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.826858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.226858 (E_RNA) where: Base-Base interactions energy: -754.552 where: short stacking energy: -316.186 Base-Backbone interact. energy: -1.248 local terms energy: -313.426309 where: bonds (distance) C4'-P energy: -56.179 bonds (distance) P-C4' energy: -62.370 flat angles C4'-P-C4' energy: -62.223 flat angles P-C4'-P energy: -41.841 tors. eta vs tors. theta energy: -90.814 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1241.644764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.644764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.644764 (E_RNA) where: Base-Base interactions energy: -747.540 where: short stacking energy: -288.777 Base-Backbone interact. energy: 0.070 local terms energy: -296.174500 where: bonds (distance) C4'-P energy: -54.255 bonds (distance) P-C4' energy: -56.272 flat angles C4'-P-C4' energy: -71.816 flat angles P-C4'-P energy: -42.735 tors. eta vs tors. theta energy: -71.096 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1223.514588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.514588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.314588 (E_RNA) where: Base-Base interactions energy: -713.535 where: short stacking energy: -292.204 Base-Backbone interact. energy: 0.081 local terms energy: -313.860902 where: bonds (distance) C4'-P energy: -54.812 bonds (distance) P-C4' energy: -63.355 flat angles C4'-P-C4' energy: -66.509 flat angles P-C4'-P energy: -42.735 tors. eta vs tors. theta energy: -86.449 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1174.212423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.212423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.212423 (E_RNA) where: Base-Base interactions energy: -694.449 where: short stacking energy: -283.588 Base-Backbone interact. energy: -1.162 local terms energy: -280.601757 where: bonds (distance) C4'-P energy: -57.533 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -44.408 tors. eta vs tors. theta energy: -77.091 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1138.927990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.927990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.327990 (E_RNA) where: Base-Base interactions energy: -659.056 where: short stacking energy: -272.810 Base-Backbone interact. energy: -1.576 local terms energy: -276.695481 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -55.777 flat angles C4'-P-C4' energy: -59.014 flat angles P-C4'-P energy: -44.519 tors. eta vs tors. theta energy: -66.284 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1144.341263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.341263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.341263 (E_RNA) where: Base-Base interactions energy: -660.859 where: short stacking energy: -262.613 Base-Backbone interact. energy: -2.021 local terms energy: -283.461029 where: bonds (distance) C4'-P energy: -59.684 bonds (distance) P-C4' energy: -53.259 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -78.338 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1055.832488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.832488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.832488 (E_RNA) where: Base-Base interactions energy: -606.396 where: short stacking energy: -247.849 Base-Backbone interact. energy: -1.260 local terms energy: -259.176572 where: bonds (distance) C4'-P energy: -55.097 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -59.301 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -64.986 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1020.057394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.057394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.857394 (E_RNA) where: Base-Base interactions energy: -561.014 where: short stacking energy: -239.968 Base-Backbone interact. energy: -0.783 local terms energy: -262.060504 where: bonds (distance) C4'-P energy: -48.657 bonds (distance) P-C4' energy: -56.172 flat angles C4'-P-C4' energy: -56.277 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -61.923 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -942.497016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.497016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.497016 (E_RNA) where: Base-Base interactions energy: -534.547 where: short stacking energy: -220.066 Base-Backbone interact. energy: -1.105 local terms energy: -235.844707 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -40.982 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1321.744463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.744463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.144463 (E_RNA) where: Base-Base interactions energy: -777.588 where: short stacking energy: -317.657 Base-Backbone interact. energy: -1.015 local terms energy: -341.541689 where: bonds (distance) C4'-P energy: -66.507 bonds (distance) P-C4' energy: -66.951 flat angles C4'-P-C4' energy: -73.156 flat angles P-C4'-P energy: -43.646 tors. eta vs tors. theta energy: -91.282 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1277.140807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.140807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.140807 (E_RNA) where: Base-Base interactions energy: -765.457 where: short stacking energy: -306.788 Base-Backbone interact. energy: -0.907 local terms energy: -312.777615 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -58.839 flat angles C4'-P-C4' energy: -64.402 flat angles P-C4'-P energy: -45.665 tors. eta vs tors. theta energy: -91.370 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1241.791715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.791715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.991715 (E_RNA) where: Base-Base interactions energy: -763.837 where: short stacking energy: -300.980 Base-Backbone interact. energy: 1.795 local terms energy: -288.949092 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -62.513 flat angles C4'-P-C4' energy: -61.570 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -79.744 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1227.421732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.421732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.221732 (E_RNA) where: Base-Base interactions energy: -720.333 where: short stacking energy: -296.915 Base-Backbone interact. energy: -0.839 local terms energy: -310.049440 where: bonds (distance) C4'-P energy: -57.501 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -66.494 flat angles P-C4'-P energy: -46.730 tors. eta vs tors. theta energy: -86.693 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1179.960342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.960342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.360342 (E_RNA) where: Base-Base interactions energy: -682.156 where: short stacking energy: -274.273 Base-Backbone interact. energy: -0.442 local terms energy: -295.762582 where: bonds (distance) C4'-P energy: -63.059 bonds (distance) P-C4' energy: -53.320 flat angles C4'-P-C4' energy: -58.629 flat angles P-C4'-P energy: -51.038 tors. eta vs tors. theta energy: -69.717 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1107.880538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.880538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.680538 (E_RNA) where: Base-Base interactions energy: -657.326 where: short stacking energy: -266.558 Base-Backbone interact. energy: -1.028 local terms energy: -253.327113 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -61.041 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -61.373 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1098.908504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.908504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.508504 (E_RNA) where: Base-Base interactions energy: -619.255 where: short stacking energy: -258.035 Base-Backbone interact. energy: -1.915 local terms energy: -283.338850 where: bonds (distance) C4'-P energy: -53.445 bonds (distance) P-C4' energy: -53.036 flat angles C4'-P-C4' energy: -70.322 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -67.321 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1044.538882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.538882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.138882 (E_RNA) where: Base-Base interactions energy: -585.557 where: short stacking energy: -236.846 Base-Backbone interact. energy: -2.457 local terms energy: -262.124094 where: bonds (distance) C4'-P energy: -55.791 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -66.183 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -62.361 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1008.737896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.737896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.537896 (E_RNA) where: Base-Base interactions energy: -556.229 where: short stacking energy: -211.356 Base-Backbone interact. energy: -1.650 local terms energy: -254.659039 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -65.022 flat angles C4'-P-C4' energy: -61.488 flat angles P-C4'-P energy: -42.781 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -919.141088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.141088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.341088 (E_RNA) where: Base-Base interactions energy: -523.555 where: short stacking energy: -211.080 Base-Backbone interact. energy: 0.675 local terms energy: -214.461165 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1307.462311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.462311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.862311 (E_RNA) where: Base-Base interactions energy: -783.082 where: short stacking energy: -322.253 Base-Backbone interact. energy: 0.391 local terms energy: -323.171270 where: bonds (distance) C4'-P energy: -60.837 bonds (distance) P-C4' energy: -56.405 flat angles C4'-P-C4' energy: -69.089 flat angles P-C4'-P energy: -46.920 tors. eta vs tors. theta energy: -89.920 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1286.767340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.767340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.567340 (E_RNA) where: Base-Base interactions energy: -779.123 where: short stacking energy: -308.112 Base-Backbone interact. energy: -0.895 local terms energy: -310.548839 where: bonds (distance) C4'-P energy: -58.720 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -63.894 flat angles P-C4'-P energy: -48.616 tors. eta vs tors. theta energy: -89.183 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1234.940983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.940983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.140983 (E_RNA) where: Base-Base interactions energy: -742.849 where: short stacking energy: -318.754 Base-Backbone interact. energy: -0.301 local terms energy: -300.990343 where: bonds (distance) C4'-P energy: -50.118 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -69.063 flat angles P-C4'-P energy: -45.560 tors. eta vs tors. theta energy: -89.702 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1227.854587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.854587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.254587 (E_RNA) where: Base-Base interactions energy: -729.909 where: short stacking energy: -305.848 Base-Backbone interact. energy: -0.516 local terms energy: -295.829402 where: bonds (distance) C4'-P energy: -58.423 bonds (distance) P-C4' energy: -55.112 flat angles C4'-P-C4' energy: -64.828 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -91.445 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1163.050971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.050971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.050971 (E_RNA) where: Base-Base interactions energy: -677.759 where: short stacking energy: -284.054 Base-Backbone interact. energy: 3.637 local terms energy: -290.928201 where: bonds (distance) C4'-P energy: -52.119 bonds (distance) P-C4' energy: -63.273 flat angles C4'-P-C4' energy: -57.887 flat angles P-C4'-P energy: -41.718 tors. eta vs tors. theta energy: -75.931 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1172.677050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.677050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.077050 (E_RNA) where: Base-Base interactions energy: -694.076 where: short stacking energy: -271.237 Base-Backbone interact. energy: 0.586 local terms energy: -286.587286 where: bonds (distance) C4'-P energy: -58.759 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -61.837 flat angles P-C4'-P energy: -42.669 tors. eta vs tors. theta energy: -77.783 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1104.227581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.227581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.427581 (E_RNA) where: Base-Base interactions energy: -644.403 where: short stacking energy: -247.793 Base-Backbone interact. energy: -2.540 local terms energy: -257.484210 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -52.585 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -68.525 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1027.167758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.167758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.967758 (E_RNA) where: Base-Base interactions energy: -586.486 where: short stacking energy: -244.613 Base-Backbone interact. energy: -2.322 local terms energy: -242.159765 where: bonds (distance) C4'-P energy: -47.261 bonds (distance) P-C4' energy: -57.975 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -54.889 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1015.101661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.101661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.701661 (E_RNA) where: Base-Base interactions energy: -565.639 where: short stacking energy: -229.187 Base-Backbone interact. energy: -1.745 local terms energy: -253.317938 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -52.207 flat angles C4'-P-C4' energy: -61.796 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -58.338 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -977.876146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.876146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.676146 (E_RNA) where: Base-Base interactions energy: -524.032 where: short stacking energy: -212.418 Base-Backbone interact. energy: -0.389 local terms energy: -257.255808 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -62.509 flat angles C4'-P-C4' energy: -60.027 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1305.027116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.027116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.027116 (E_RNA) where: Base-Base interactions energy: -786.659 where: short stacking energy: -316.891 Base-Backbone interact. energy: -1.304 local terms energy: -319.063774 where: bonds (distance) C4'-P energy: -61.228 bonds (distance) P-C4' energy: -67.666 flat angles C4'-P-C4' energy: -67.857 flat angles P-C4'-P energy: -41.355 tors. eta vs tors. theta energy: -80.958 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1310.691984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.691984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.291984 (E_RNA) where: Base-Base interactions energy: -793.541 where: short stacking energy: -318.900 Base-Backbone interact. energy: -0.051 local terms energy: -322.699877 where: bonds (distance) C4'-P energy: -53.333 bonds (distance) P-C4' energy: -58.434 flat angles C4'-P-C4' energy: -68.278 flat angles P-C4'-P energy: -51.730 tors. eta vs tors. theta energy: -90.924 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1253.968237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.968237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.168237 (E_RNA) where: Base-Base interactions energy: -752.962 where: short stacking energy: -299.448 Base-Backbone interact. energy: -2.077 local terms energy: -299.129457 where: bonds (distance) C4'-P energy: -56.326 bonds (distance) P-C4' energy: -67.568 flat angles C4'-P-C4' energy: -61.955 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -75.451 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1250.429394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.429394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.829394 (E_RNA) where: Base-Base interactions energy: -738.392 where: short stacking energy: -289.215 Base-Backbone interact. energy: -1.490 local terms energy: -308.947485 where: bonds (distance) C4'-P energy: -54.827 bonds (distance) P-C4' energy: -60.827 flat angles C4'-P-C4' energy: -65.267 flat angles P-C4'-P energy: -39.121 tors. eta vs tors. theta energy: -88.906 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1196.073304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.073304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.073304 (E_RNA) where: Base-Base interactions energy: -708.772 where: short stacking energy: -297.055 Base-Backbone interact. energy: 3.977 local terms energy: -293.277589 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -58.466 flat angles C4'-P-C4' energy: -65.773 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -85.652 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1162.742354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.742354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.142354 (E_RNA) where: Base-Base interactions energy: -683.988 where: short stacking energy: -278.345 Base-Backbone interact. energy: -1.364 local terms energy: -284.790306 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -67.444 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -82.503 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1086.535293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.535293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.335293 (E_RNA) where: Base-Base interactions energy: -625.422 where: short stacking energy: -247.578 Base-Backbone interact. energy: 0.364 local terms energy: -265.277588 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -55.289 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -67.184 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1033.769979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.769979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.769979 (E_RNA) where: Base-Base interactions energy: -596.021 where: short stacking energy: -224.457 Base-Backbone interact. energy: 1.280 local terms energy: -241.028732 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -58.020 flat angles P-C4'-P energy: -43.594 tors. eta vs tors. theta energy: -54.393 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -997.527676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.527676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.127676 (E_RNA) where: Base-Base interactions energy: -571.798 where: short stacking energy: -239.526 Base-Backbone interact. energy: -1.423 local terms energy: -229.906575 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -60.991 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1004.567934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.567934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.367934 (E_RNA) where: Base-Base interactions energy: -564.314 where: short stacking energy: -230.714 Base-Backbone interact. energy: 7.205 local terms energy: -251.259591 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -62.313 flat angles C4'-P-C4' energy: -63.594 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -57.908 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1321.375138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.375138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.375138 (E_RNA) where: Base-Base interactions energy: -782.730 where: short stacking energy: -324.631 Base-Backbone interact. energy: -3.351 local terms energy: -337.294395 where: bonds (distance) C4'-P energy: -62.044 bonds (distance) P-C4' energy: -54.357 flat angles C4'-P-C4' energy: -75.302 flat angles P-C4'-P energy: -51.593 tors. eta vs tors. theta energy: -93.999 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1316.916123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.916123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.716123 (E_RNA) where: Base-Base interactions energy: -812.102 where: short stacking energy: -316.522 Base-Backbone interact. energy: -2.313 local terms energy: -306.301497 where: bonds (distance) C4'-P energy: -54.474 bonds (distance) P-C4' energy: -55.290 flat angles C4'-P-C4' energy: -65.183 flat angles P-C4'-P energy: -45.879 tors. eta vs tors. theta energy: -85.475 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1272.304302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.304302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.304302 (E_RNA) where: Base-Base interactions energy: -758.870 where: short stacking energy: -317.146 Base-Backbone interact. energy: 1.159 local terms energy: -316.593322 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -63.980 flat angles C4'-P-C4' energy: -66.032 flat angles P-C4'-P energy: -45.971 tors. eta vs tors. theta energy: -95.927 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1226.677510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.677510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.877510 (E_RNA) where: Base-Base interactions energy: -737.050 where: short stacking energy: -306.221 Base-Backbone interact. energy: -0.439 local terms energy: -289.389029 where: bonds (distance) C4'-P energy: -54.363 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -64.697 flat angles P-C4'-P energy: -40.909 tors. eta vs tors. theta energy: -82.821 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1214.324932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.324932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.724932 (E_RNA) where: Base-Base interactions energy: -717.930 where: short stacking energy: -304.545 Base-Backbone interact. energy: 0.118 local terms energy: -303.913336 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -73.166 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -88.515 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1112.843428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.843428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.243428 (E_RNA) where: Base-Base interactions energy: -664.644 where: short stacking energy: -261.518 Base-Backbone interact. energy: -1.639 local terms energy: -244.959862 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -58.062 flat angles C4'-P-C4' energy: -55.226 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -62.660 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1100.463280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.463280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.263280 (E_RNA) where: Base-Base interactions energy: -623.507 where: short stacking energy: -248.338 Base-Backbone interact. energy: -1.216 local terms energy: -279.540256 where: bonds (distance) C4'-P energy: -54.778 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -60.631 flat angles P-C4'-P energy: -42.164 tors. eta vs tors. theta energy: -67.355 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1029.502757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.502757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.702757 (E_RNA) where: Base-Base interactions energy: -592.875 where: short stacking energy: -240.687 Base-Backbone interact. energy: -1.339 local terms energy: -235.489022 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -42.631 tors. eta vs tors. theta energy: -58.267 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1008.913334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.913334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.713334 (E_RNA) where: Base-Base interactions energy: -572.592 where: short stacking energy: -229.477 Base-Backbone interact. energy: 2.802 local terms energy: -242.923156 where: bonds (distance) C4'-P energy: -57.221 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -62.463 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -968.370703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.370703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.770703 (E_RNA) where: Base-Base interactions energy: -569.344 where: short stacking energy: -221.251 Base-Backbone interact. energy: 1.192 local terms energy: -207.617903 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -58.260 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -53.218 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1324.142295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.142295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.142295 (E_RNA) where: Base-Base interactions energy: -786.854 where: short stacking energy: -327.641 Base-Backbone interact. energy: -1.403 local terms energy: -337.884873 where: bonds (distance) C4'-P energy: -58.738 bonds (distance) P-C4' energy: -62.978 flat angles C4'-P-C4' energy: -69.452 flat angles P-C4'-P energy: -53.162 tors. eta vs tors. theta energy: -93.555 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1278.366406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.366406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.566406 (E_RNA) where: Base-Base interactions energy: -756.259 where: short stacking energy: -287.023 Base-Backbone interact. energy: 0.412 local terms energy: -322.719625 where: bonds (distance) C4'-P energy: -65.089 bonds (distance) P-C4' energy: -61.149 flat angles C4'-P-C4' energy: -65.281 flat angles P-C4'-P energy: -50.784 tors. eta vs tors. theta energy: -80.416 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1277.864363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.864363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.264363 (E_RNA) where: Base-Base interactions energy: -761.320 where: short stacking energy: -323.168 Base-Backbone interact. energy: -1.765 local terms energy: -313.179718 where: bonds (distance) C4'-P energy: -56.766 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -68.703 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -89.837 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1212.441007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.441007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.041007 (E_RNA) where: Base-Base interactions energy: -711.855 where: short stacking energy: -290.845 Base-Backbone interact. energy: -1.458 local terms energy: -304.728296 where: bonds (distance) C4'-P energy: -54.965 bonds (distance) P-C4' energy: -57.906 flat angles C4'-P-C4' energy: -60.792 flat angles P-C4'-P energy: -49.456 tors. eta vs tors. theta energy: -81.610 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1208.160575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.160575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.160575 (E_RNA) where: Base-Base interactions energy: -720.945 where: short stacking energy: -290.949 Base-Backbone interact. energy: 1.895 local terms energy: -291.110557 where: bonds (distance) C4'-P energy: -57.426 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -60.757 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -85.361 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1141.518784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.518784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.118784 (E_RNA) where: Base-Base interactions energy: -664.093 where: short stacking energy: -259.359 Base-Backbone interact. energy: -0.754 local terms energy: -282.272506 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -67.306 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -77.835 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1073.289632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.289632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.289632 (E_RNA) where: Base-Base interactions energy: -613.089 where: short stacking energy: -270.062 Base-Backbone interact. energy: -1.502 local terms energy: -260.698873 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -70.196 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1034.522217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.522217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.722217 (E_RNA) where: Base-Base interactions energy: -587.997 where: short stacking energy: -247.462 Base-Backbone interact. energy: 2.995 local terms energy: -258.720007 where: bonds (distance) C4'-P energy: -54.881 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -63.739 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1001.575993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.575993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.375993 (E_RNA) where: Base-Base interactions energy: -563.655 where: short stacking energy: -225.950 Base-Backbone interact. energy: -0.140 local terms energy: -241.580606 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -63.577 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -981.898682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.898682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.698682 (E_RNA) where: Base-Base interactions energy: -562.149 where: short stacking energy: -218.998 Base-Backbone interact. energy: 3.732 local terms energy: -227.281729 where: bonds (distance) C4'-P energy: -60.622 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1327.361851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.361851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.761851 (E_RNA) where: Base-Base interactions energy: -778.420 where: short stacking energy: -313.779 Base-Backbone interact. energy: -2.031 local terms energy: -345.311183 where: bonds (distance) C4'-P energy: -59.660 bonds (distance) P-C4' energy: -68.537 flat angles C4'-P-C4' energy: -72.925 flat angles P-C4'-P energy: -53.766 tors. eta vs tors. theta energy: -90.423 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1267.578485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.578485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.578485 (E_RNA) where: Base-Base interactions energy: -763.778 where: short stacking energy: -302.354 Base-Backbone interact. energy: 0.089 local terms energy: -305.890056 where: bonds (distance) C4'-P energy: -55.595 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -71.702 flat angles P-C4'-P energy: -47.100 tors. eta vs tors. theta energy: -83.615 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1252.833453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.833453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.033453 (E_RNA) where: Base-Base interactions energy: -745.830 where: short stacking energy: -311.480 Base-Backbone interact. energy: -1.989 local terms energy: -305.214791 where: bonds (distance) C4'-P energy: -56.303 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -66.065 flat angles P-C4'-P energy: -44.501 tors. eta vs tors. theta energy: -92.105 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1216.223665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.223665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.423665 (E_RNA) where: Base-Base interactions energy: -708.022 where: short stacking energy: -292.173 Base-Backbone interact. energy: -1.421 local terms energy: -306.981450 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -59.954 flat angles C4'-P-C4' energy: -60.371 flat angles P-C4'-P energy: -48.145 tors. eta vs tors. theta energy: -90.073 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1185.110500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.110500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.310500 (E_RNA) where: Base-Base interactions energy: -696.361 where: short stacking energy: -289.189 Base-Backbone interact. energy: 4.486 local terms energy: -293.435536 where: bonds (distance) C4'-P energy: -57.607 bonds (distance) P-C4' energy: -62.761 flat angles C4'-P-C4' energy: -62.473 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -71.150 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1130.427146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.427146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.427146 (E_RNA) where: Base-Base interactions energy: -654.985 where: short stacking energy: -251.302 Base-Backbone interact. energy: 1.769 local terms energy: -279.211048 where: bonds (distance) C4'-P energy: -55.459 bonds (distance) P-C4' energy: -60.549 flat angles C4'-P-C4' energy: -57.252 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -73.632 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1086.293694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.293694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.293694 (E_RNA) where: Base-Base interactions energy: -620.507 where: short stacking energy: -258.360 Base-Backbone interact. energy: -0.200 local terms energy: -267.585890 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -68.835 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -68.085 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1034.868274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.868274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.868274 (E_RNA) where: Base-Base interactions energy: -588.046 where: short stacking energy: -242.482 Base-Backbone interact. energy: 1.521 local terms energy: -250.343429 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -62.211 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -58.339 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1016.079928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.079928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.279928 (E_RNA) where: Base-Base interactions energy: -596.173 where: short stacking energy: -246.452 Base-Backbone interact. energy: 3.497 local terms energy: -223.604538 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -55.753 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -997.671857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.671857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.071857 (E_RNA) where: Base-Base interactions energy: -568.487 where: short stacking energy: -218.629 Base-Backbone interact. energy: -0.228 local terms energy: -236.356572 where: bonds (distance) C4'-P energy: -55.725 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1329.465690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.465690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.865690 (E_RNA) where: Base-Base interactions energy: -797.423 where: short stacking energy: -328.973 Base-Backbone interact. energy: 0.169 local terms energy: -330.611434 where: bonds (distance) C4'-P energy: -64.830 bonds (distance) P-C4' energy: -61.603 flat angles C4'-P-C4' energy: -65.088 flat angles P-C4'-P energy: -50.174 tors. eta vs tors. theta energy: -88.917 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1279.001423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.001423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.201423 (E_RNA) where: Base-Base interactions energy: -770.328 where: short stacking energy: -298.145 Base-Backbone interact. energy: 3.904 local terms energy: -312.777194 where: bonds (distance) C4'-P energy: -63.449 bonds (distance) P-C4' energy: -56.662 flat angles C4'-P-C4' energy: -71.794 flat angles P-C4'-P energy: -39.851 tors. eta vs tors. theta energy: -81.021 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1268.151100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.151100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.351100 (E_RNA) where: Base-Base interactions energy: -758.927 where: short stacking energy: -314.754 Base-Backbone interact. energy: 0.960 local terms energy: -310.384462 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -71.806 flat angles P-C4'-P energy: -47.659 tors. eta vs tors. theta energy: -85.662 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1230.622154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.622154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.822154 (E_RNA) where: Base-Base interactions energy: -715.202 where: short stacking energy: -298.636 Base-Backbone interact. energy: -2.146 local terms energy: -313.474014 where: bonds (distance) C4'-P energy: -49.139 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -69.360 flat angles P-C4'-P energy: -49.077 tors. eta vs tors. theta energy: -89.200 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1182.371134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.371134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.371134 (E_RNA) where: Base-Base interactions energy: -691.989 where: short stacking energy: -275.148 Base-Backbone interact. energy: -1.213 local terms energy: -291.168663 where: bonds (distance) C4'-P energy: -52.591 bonds (distance) P-C4' energy: -59.231 flat angles C4'-P-C4' energy: -64.525 flat angles P-C4'-P energy: -39.775 tors. eta vs tors. theta energy: -75.046 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1101.688730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.688730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.488730 (E_RNA) where: Base-Base interactions energy: -631.776 where: short stacking energy: -248.791 Base-Backbone interact. energy: 2.000 local terms energy: -275.713245 where: bonds (distance) C4'-P energy: -52.827 bonds (distance) P-C4' energy: -57.779 flat angles C4'-P-C4' energy: -60.622 flat angles P-C4'-P energy: -44.476 tors. eta vs tors. theta energy: -60.009 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1094.794578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.794578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.994578 (E_RNA) where: Base-Base interactions energy: -634.679 where: short stacking energy: -251.927 Base-Backbone interact. energy: -1.500 local terms energy: -258.815803 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -66.028 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1030.256846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.256846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.256846 (E_RNA) where: Base-Base interactions energy: -579.208 where: short stacking energy: -237.269 Base-Backbone interact. energy: -0.811 local terms energy: -252.237861 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -58.867 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -59.719 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -994.270305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.270305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.070305 (E_RNA) where: Base-Base interactions energy: -577.409 where: short stacking energy: -226.910 Base-Backbone interact. energy: -1.476 local terms energy: -219.185393 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -51.225 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -978.877321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.877321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.877321 (E_RNA) where: Base-Base interactions energy: -551.730 where: short stacking energy: -234.308 Base-Backbone interact. energy: -0.578 local terms energy: -228.569449 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -60.929 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1303.648949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.648949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.248949 (E_RNA) where: Base-Base interactions energy: -779.334 where: short stacking energy: -319.737 Base-Backbone interact. energy: -0.474 local terms energy: -329.440956 where: bonds (distance) C4'-P energy: -62.740 bonds (distance) P-C4' energy: -60.233 flat angles C4'-P-C4' energy: -66.527 flat angles P-C4'-P energy: -47.752 tors. eta vs tors. theta energy: -92.189 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1282.023463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.023463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.223463 (E_RNA) where: Base-Base interactions energy: -764.248 where: short stacking energy: -317.314 Base-Backbone interact. energy: 0.148 local terms energy: -327.123775 where: bonds (distance) C4'-P energy: -62.416 bonds (distance) P-C4' energy: -61.479 flat angles C4'-P-C4' energy: -65.408 flat angles P-C4'-P energy: -45.853 tors. eta vs tors. theta energy: -91.967 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1275.046169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.046169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.446169 (E_RNA) where: Base-Base interactions energy: -744.072 where: short stacking energy: -304.936 Base-Backbone interact. energy: -1.626 local terms energy: -327.748283 where: bonds (distance) C4'-P energy: -54.151 bonds (distance) P-C4' energy: -61.996 flat angles C4'-P-C4' energy: -69.258 flat angles P-C4'-P energy: -47.300 tors. eta vs tors. theta energy: -95.043 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1238.801353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.801353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.001353 (E_RNA) where: Base-Base interactions energy: -733.106 where: short stacking energy: -293.907 Base-Backbone interact. energy: 0.069 local terms energy: -305.964011 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -60.459 flat angles C4'-P-C4' energy: -66.901 flat angles P-C4'-P energy: -46.165 tors. eta vs tors. theta energy: -82.156 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1185.165428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.165428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.165428 (E_RNA) where: Base-Base interactions energy: -711.625 where: short stacking energy: -289.038 Base-Backbone interact. energy: 0.074 local terms energy: -275.614277 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -66.415 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -77.665 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1132.956488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.956488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.956488 (E_RNA) where: Base-Base interactions energy: -666.692 where: short stacking energy: -257.325 Base-Backbone interact. energy: -2.328 local terms energy: -274.937076 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -46.077 tors. eta vs tors. theta energy: -72.107 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1147.214951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.214951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.814951 (E_RNA) where: Base-Base interactions energy: -662.670 where: short stacking energy: -285.017 Base-Backbone interact. energy: -3.438 local terms energy: -286.707212 where: bonds (distance) C4'-P energy: -52.253 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -54.020 flat angles P-C4'-P energy: -43.677 tors. eta vs tors. theta energy: -82.113 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1053.556747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.556747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.556747 (E_RNA) where: Base-Base interactions energy: -608.739 where: short stacking energy: -241.561 Base-Backbone interact. energy: -1.948 local terms energy: -244.869231 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -62.350 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1030.897237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.897237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.897237 (E_RNA) where: Base-Base interactions energy: -589.816 where: short stacking energy: -244.581 Base-Backbone interact. energy: -2.726 local terms energy: -240.355312 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -54.105 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -66.650 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1024.429031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.429031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.229031 (E_RNA) where: Base-Base interactions energy: -602.758 where: short stacking energy: -240.919 Base-Backbone interact. energy: 0.103 local terms energy: -234.573943 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -60.931 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -61.120 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1302.625443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.625443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.825443 (E_RNA) where: Base-Base interactions energy: -769.388 where: short stacking energy: -310.413 Base-Backbone interact. energy: 0.259 local terms energy: -333.696601 where: bonds (distance) C4'-P energy: -60.987 bonds (distance) P-C4' energy: -65.235 flat angles C4'-P-C4' energy: -73.336 flat angles P-C4'-P energy: -47.606 tors. eta vs tors. theta energy: -86.532 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1268.544081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.544081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.944081 (E_RNA) where: Base-Base interactions energy: -750.467 where: short stacking energy: -300.355 Base-Backbone interact. energy: 0.205 local terms energy: -316.681898 where: bonds (distance) C4'-P energy: -54.660 bonds (distance) P-C4' energy: -62.265 flat angles C4'-P-C4' energy: -66.394 flat angles P-C4'-P energy: -46.801 tors. eta vs tors. theta energy: -86.562 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1260.585825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.585825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.185825 (E_RNA) where: Base-Base interactions energy: -745.465 where: short stacking energy: -292.873 Base-Backbone interact. energy: -2.414 local terms energy: -318.306360 where: bonds (distance) C4'-P energy: -60.947 bonds (distance) P-C4' energy: -59.313 flat angles C4'-P-C4' energy: -64.194 flat angles P-C4'-P energy: -50.872 tors. eta vs tors. theta energy: -82.981 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1222.291471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.291471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.091471 (E_RNA) where: Base-Base interactions energy: -745.317 where: short stacking energy: -298.666 Base-Backbone interact. energy: -0.921 local terms energy: -279.853601 where: bonds (distance) C4'-P energy: -55.118 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -65.956 flat angles P-C4'-P energy: -39.713 tors. eta vs tors. theta energy: -79.219 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1192.311217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.311217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.911217 (E_RNA) where: Base-Base interactions energy: -702.003 where: short stacking energy: -278.464 Base-Backbone interact. energy: -2.356 local terms energy: -293.552797 where: bonds (distance) C4'-P energy: -55.214 bonds (distance) P-C4' energy: -58.423 flat angles C4'-P-C4' energy: -65.270 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -79.783 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1118.574425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.574425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.574425 (E_RNA) where: Base-Base interactions energy: -655.541 where: short stacking energy: -267.555 Base-Backbone interact. energy: -1.620 local terms energy: -272.413957 where: bonds (distance) C4'-P energy: -55.519 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -61.981 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -73.741 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1119.721978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.721978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.921978 (E_RNA) where: Base-Base interactions energy: -631.946 where: short stacking energy: -257.425 Base-Backbone interact. energy: -0.304 local terms energy: -287.672262 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -59.196 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -77.844 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1007.539162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.539162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.139162 (E_RNA) where: Base-Base interactions energy: -555.062 where: short stacking energy: -212.332 Base-Backbone interact. energy: -1.346 local terms energy: -256.731557 where: bonds (distance) C4'-P energy: -60.803 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -67.086 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1025.389850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.389850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.389850 (E_RNA) where: Base-Base interactions energy: -574.645 where: short stacking energy: -224.192 Base-Backbone interact. energy: 0.034 local terms energy: -252.779532 where: bonds (distance) C4'-P energy: -49.925 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -59.993 flat angles P-C4'-P energy: -39.326 tors. eta vs tors. theta energy: -60.134 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -982.961114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.961114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.561114 (E_RNA) where: Base-Base interactions energy: -572.026 where: short stacking energy: -231.475 Base-Backbone interact. energy: -1.734 local terms energy: -214.801123 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -58.083 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -63.450 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1307.447415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.447415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.847415 (E_RNA) where: Base-Base interactions energy: -768.013 where: short stacking energy: -307.156 Base-Backbone interact. energy: 1.532 local terms energy: -339.366906 where: bonds (distance) C4'-P energy: -68.056 bonds (distance) P-C4' energy: -69.962 flat angles C4'-P-C4' energy: -66.821 flat angles P-C4'-P energy: -44.842 tors. eta vs tors. theta energy: -89.687 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1272.487393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.487393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.487393 (E_RNA) where: Base-Base interactions energy: -746.603 where: short stacking energy: -301.157 Base-Backbone interact. energy: -0.674 local terms energy: -327.210502 where: bonds (distance) C4'-P energy: -65.420 bonds (distance) P-C4' energy: -59.347 flat angles C4'-P-C4' energy: -68.272 flat angles P-C4'-P energy: -46.617 tors. eta vs tors. theta energy: -87.556 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1244.630655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.630655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.830655 (E_RNA) where: Base-Base interactions energy: -752.858 where: short stacking energy: -302.901 Base-Backbone interact. energy: 0.070 local terms energy: -292.042489 where: bonds (distance) C4'-P energy: -50.069 bonds (distance) P-C4' energy: -58.292 flat angles C4'-P-C4' energy: -59.696 flat angles P-C4'-P energy: -46.009 tors. eta vs tors. theta energy: -77.975 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1187.236405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.236405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.436405 (E_RNA) where: Base-Base interactions energy: -696.084 where: short stacking energy: -280.132 Base-Backbone interact. energy: -2.918 local terms energy: -288.434712 where: bonds (distance) C4'-P energy: -51.754 bonds (distance) P-C4' energy: -60.010 flat angles C4'-P-C4' energy: -59.343 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -78.349 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1191.423856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.423856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.023856 (E_RNA) where: Base-Base interactions energy: -714.709 where: short stacking energy: -299.373 Base-Backbone interact. energy: -0.512 local terms energy: -281.802065 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -56.912 flat angles C4'-P-C4' energy: -64.163 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -86.915 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1125.821984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.821984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.621984 (E_RNA) where: Base-Base interactions energy: -649.303 where: short stacking energy: -258.807 Base-Backbone interact. energy: 0.106 local terms energy: -280.425119 where: bonds (distance) C4'-P energy: -64.830 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -55.557 flat angles P-C4'-P energy: -39.160 tors. eta vs tors. theta energy: -72.477 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1056.415471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.415471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.415471 (E_RNA) where: Base-Base interactions energy: -625.289 where: short stacking energy: -258.181 Base-Backbone interact. energy: -0.750 local terms energy: -232.376535 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -66.197 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1080.791882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.791882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.791882 (E_RNA) where: Base-Base interactions energy: -624.202 where: short stacking energy: -247.200 Base-Backbone interact. energy: -1.564 local terms energy: -257.026046 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -62.903 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -69.099 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1037.612505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.612505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.012505 (E_RNA) where: Base-Base interactions energy: -596.022 where: short stacking energy: -242.731 Base-Backbone interact. energy: 0.785 local terms energy: -249.775036 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -56.947 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -66.767 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -997.003694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.003694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.803694 (E_RNA) where: Base-Base interactions energy: -562.223 where: short stacking energy: -216.686 Base-Backbone interact. energy: -1.841 local terms energy: -236.740299 where: bonds (distance) C4'-P energy: -55.225 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -60.148 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1329.296264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.296264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.496264 (E_RNA) where: Base-Base interactions energy: -805.188 where: short stacking energy: -334.081 Base-Backbone interact. energy: 1.474 local terms energy: -325.782068 where: bonds (distance) C4'-P energy: -55.875 bonds (distance) P-C4' energy: -58.649 flat angles C4'-P-C4' energy: -71.544 flat angles P-C4'-P energy: -49.715 tors. eta vs tors. theta energy: -90.000 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1286.064805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.064805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.064805 (E_RNA) where: Base-Base interactions energy: -774.076 where: short stacking energy: -326.934 Base-Backbone interact. energy: -0.413 local terms energy: -313.575523 where: bonds (distance) C4'-P energy: -58.017 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -65.089 flat angles P-C4'-P energy: -45.507 tors. eta vs tors. theta energy: -94.860 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1256.964161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.964161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.364161 (E_RNA) where: Base-Base interactions energy: -744.508 where: short stacking energy: -294.795 Base-Backbone interact. energy: -0.783 local terms energy: -319.073555 where: bonds (distance) C4'-P energy: -65.015 bonds (distance) P-C4' energy: -53.573 flat angles C4'-P-C4' energy: -70.113 flat angles P-C4'-P energy: -50.609 tors. eta vs tors. theta energy: -79.764 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1232.740651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.740651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.940651 (E_RNA) where: Base-Base interactions energy: -717.721 where: short stacking energy: -299.124 Base-Backbone interact. energy: -1.707 local terms energy: -313.513050 where: bonds (distance) C4'-P energy: -60.989 bonds (distance) P-C4' energy: -62.312 flat angles C4'-P-C4' energy: -58.995 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -90.882 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1178.770494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.770494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.170494 (E_RNA) where: Base-Base interactions energy: -697.578 where: short stacking energy: -284.828 Base-Backbone interact. energy: -2.091 local terms energy: -277.501375 where: bonds (distance) C4'-P energy: -46.885 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -57.882 flat angles P-C4'-P energy: -42.407 tors. eta vs tors. theta energy: -81.076 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1110.308993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.308993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.108993 (E_RNA) where: Base-Base interactions energy: -624.534 where: short stacking energy: -254.026 Base-Backbone interact. energy: -2.920 local terms energy: -286.654620 where: bonds (distance) C4'-P energy: -57.935 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -64.700 flat angles P-C4'-P energy: -38.586 tors. eta vs tors. theta energy: -74.123 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1048.666694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.666694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.066694 (E_RNA) where: Base-Base interactions energy: -572.716 where: short stacking energy: -233.224 Base-Backbone interact. energy: 2.614 local terms energy: -285.965332 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -59.522 flat angles C4'-P-C4' energy: -66.042 flat angles P-C4'-P energy: -48.242 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1086.017916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.017916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.017916 (E_RNA) where: Base-Base interactions energy: -614.246 where: short stacking energy: -258.486 Base-Backbone interact. energy: -0.975 local terms energy: -272.797279 where: bonds (distance) C4'-P energy: -63.182 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -56.593 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -75.834 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1029.048103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.048103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.048103 (E_RNA) where: Base-Base interactions energy: -581.743 where: short stacking energy: -237.821 Base-Backbone interact. energy: 0.066 local terms energy: -249.370961 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -73.287 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -962.520941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.520941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.320941 (E_RNA) where: Base-Base interactions energy: -567.204 where: short stacking energy: -214.017 Base-Backbone interact. energy: 4.336 local terms energy: -203.452888 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1314.231851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.231851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.831851 (E_RNA) where: Base-Base interactions energy: -780.294 where: short stacking energy: -323.577 Base-Backbone interact. energy: -1.877 local terms energy: -337.660896 where: bonds (distance) C4'-P energy: -64.243 bonds (distance) P-C4' energy: -63.906 flat angles C4'-P-C4' energy: -69.950 flat angles P-C4'-P energy: -45.979 tors. eta vs tors. theta energy: -93.582 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1284.728443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.728443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.728443 (E_RNA) where: Base-Base interactions energy: -745.741 where: short stacking energy: -314.586 Base-Backbone interact. energy: -4.103 local terms energy: -336.884745 where: bonds (distance) C4'-P energy: -60.750 bonds (distance) P-C4' energy: -56.588 flat angles C4'-P-C4' energy: -72.509 flat angles P-C4'-P energy: -47.958 tors. eta vs tors. theta energy: -99.081 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1278.101439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.101439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.901439 (E_RNA) where: Base-Base interactions energy: -749.318 where: short stacking energy: -321.688 Base-Backbone interact. energy: -0.586 local terms energy: -331.996656 where: bonds (distance) C4'-P energy: -58.999 bonds (distance) P-C4' energy: -65.518 flat angles C4'-P-C4' energy: -68.238 flat angles P-C4'-P energy: -45.336 tors. eta vs tors. theta energy: -93.906 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1234.525828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.525828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.325828 (E_RNA) where: Base-Base interactions energy: -739.112 where: short stacking energy: -299.148 Base-Backbone interact. energy: -1.699 local terms energy: -297.515330 where: bonds (distance) C4'-P energy: -57.483 bonds (distance) P-C4' energy: -56.152 flat angles C4'-P-C4' energy: -56.501 flat angles P-C4'-P energy: -45.146 tors. eta vs tors. theta energy: -82.234 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1160.388662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.388662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.588662 (E_RNA) where: Base-Base interactions energy: -675.892 where: short stacking energy: -272.962 Base-Backbone interact. energy: -2.091 local terms energy: -282.605939 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -63.851 flat angles C4'-P-C4' energy: -60.902 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -75.421 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1099.243466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.243466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.443466 (E_RNA) where: Base-Base interactions energy: -642.388 where: short stacking energy: -254.107 Base-Backbone interact. energy: -2.331 local terms energy: -254.724623 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -57.521 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -70.105 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1125.288207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.288207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.488207 (E_RNA) where: Base-Base interactions energy: -625.805 where: short stacking energy: -279.736 Base-Backbone interact. energy: -0.820 local terms energy: -298.863656 where: bonds (distance) C4'-P energy: -59.593 bonds (distance) P-C4' energy: -57.374 flat angles C4'-P-C4' energy: -65.924 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -77.846 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -987.769456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.769456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.769456 (E_RNA) where: Base-Base interactions energy: -561.577 where: short stacking energy: -212.101 Base-Backbone interact. energy: 2.862 local terms energy: -240.053720 where: bonds (distance) C4'-P energy: -57.101 bonds (distance) P-C4' energy: -54.565 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1023.784655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.784655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.784655 (E_RNA) where: Base-Base interactions energy: -582.664 where: short stacking energy: -228.385 Base-Backbone interact. energy: -1.598 local terms energy: -241.522317 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -53.133 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -65.947 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -959.788965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.788965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.788965 (E_RNA) where: Base-Base interactions energy: -570.392 where: short stacking energy: -221.521 Base-Backbone interact. energy: -0.782 local terms energy: -199.614687 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1300.894984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.894984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.094984 (E_RNA) where: Base-Base interactions energy: -759.655 where: short stacking energy: -331.389 Base-Backbone interact. energy: -1.890 local terms energy: -339.550476 where: bonds (distance) C4'-P energy: -61.648 bonds (distance) P-C4' energy: -62.668 flat angles C4'-P-C4' energy: -74.457 flat angles P-C4'-P energy: -49.028 tors. eta vs tors. theta energy: -91.749 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1289.481590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.481590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.081590 (E_RNA) where: Base-Base interactions energy: -770.359 where: short stacking energy: -316.906 Base-Backbone interact. energy: -1.443 local terms energy: -323.279012 where: bonds (distance) C4'-P energy: -54.682 bonds (distance) P-C4' energy: -60.420 flat angles C4'-P-C4' energy: -63.830 flat angles P-C4'-P energy: -51.484 tors. eta vs tors. theta energy: -92.862 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1299.091655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.091655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.091655 (E_RNA) where: Base-Base interactions energy: -773.630 where: short stacking energy: -311.827 Base-Backbone interact. energy: 0.443 local terms energy: -327.905146 where: bonds (distance) C4'-P energy: -61.491 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -70.519 flat angles P-C4'-P energy: -48.936 tors. eta vs tors. theta energy: -94.495 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1191.252699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.252699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.652699 (E_RNA) where: Base-Base interactions energy: -705.469 where: short stacking energy: -286.109 Base-Backbone interact. energy: -2.601 local terms energy: -281.583187 where: bonds (distance) C4'-P energy: -55.977 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -60.226 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -75.751 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1204.783256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.783256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.783256 (E_RNA) where: Base-Base interactions energy: -720.082 where: short stacking energy: -287.931 Base-Backbone interact. energy: -0.873 local terms energy: -285.828860 where: bonds (distance) C4'-P energy: -54.516 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -64.105 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -87.576 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1123.627992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.627992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.227992 (E_RNA) where: Base-Base interactions energy: -653.183 where: short stacking energy: -255.206 Base-Backbone interact. energy: -1.584 local terms energy: -274.461007 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -61.104 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -46.675 tors. eta vs tors. theta energy: -63.259 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1109.283166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.283166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.483166 (E_RNA) where: Base-Base interactions energy: -639.624 where: short stacking energy: -247.417 Base-Backbone interact. energy: -0.059 local terms energy: -269.799720 where: bonds (distance) C4'-P energy: -49.784 bonds (distance) P-C4' energy: -53.364 flat angles C4'-P-C4' energy: -58.696 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -68.533 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1038.565232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.565232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.965232 (E_RNA) where: Base-Base interactions energy: -587.658 where: short stacking energy: -237.617 Base-Backbone interact. energy: 0.075 local terms energy: -249.381555 where: bonds (distance) C4'-P energy: -53.787 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -58.759 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -53.887 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1008.949952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.949952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.949952 (E_RNA) where: Base-Base interactions energy: -553.730 where: short stacking energy: -232.498 Base-Backbone interact. energy: -0.646 local terms energy: -256.574564 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -55.667 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -63.911 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -962.581070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.581070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.781070 (E_RNA) where: Base-Base interactions energy: -542.690 where: short stacking energy: -214.875 Base-Backbone interact. energy: 0.039 local terms energy: -229.130547 where: bonds (distance) C4'-P energy: -53.027 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1303.978129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.978129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.578129 (E_RNA) where: Base-Base interactions energy: -771.796 where: short stacking energy: -314.536 Base-Backbone interact. energy: -2.397 local terms energy: -335.385348 where: bonds (distance) C4'-P energy: -59.095 bonds (distance) P-C4' energy: -63.678 flat angles C4'-P-C4' energy: -76.518 flat angles P-C4'-P energy: -44.592 tors. eta vs tors. theta energy: -91.503 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1273.330853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.330853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.930853 (E_RNA) where: Base-Base interactions energy: -745.727 where: short stacking energy: -306.879 Base-Backbone interact. energy: 0.831 local terms energy: -334.035452 where: bonds (distance) C4'-P energy: -61.622 bonds (distance) P-C4' energy: -61.599 flat angles C4'-P-C4' energy: -71.064 flat angles P-C4'-P energy: -50.306 tors. eta vs tors. theta energy: -89.444 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1222.596892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.596892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.996892 (E_RNA) where: Base-Base interactions energy: -718.249 where: short stacking energy: -301.690 Base-Backbone interact. energy: -0.871 local terms energy: -301.876743 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -62.636 flat angles C4'-P-C4' energy: -66.147 flat angles P-C4'-P energy: -44.868 tors. eta vs tors. theta energy: -83.907 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1276.848538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.848538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.848538 (E_RNA) where: Base-Base interactions energy: -756.220 where: short stacking energy: -300.890 Base-Backbone interact. energy: -1.452 local terms energy: -321.177121 where: bonds (distance) C4'-P energy: -59.011 bonds (distance) P-C4' energy: -57.424 flat angles C4'-P-C4' energy: -67.861 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -97.218 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1219.842949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.842949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.842949 (E_RNA) where: Base-Base interactions energy: -736.470 where: short stacking energy: -303.621 Base-Backbone interact. energy: -1.459 local terms energy: -283.913585 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -62.111 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -86.979 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1138.137248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.137248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.137248 (E_RNA) where: Base-Base interactions energy: -678.137 where: short stacking energy: -257.118 Base-Backbone interact. energy: -0.814 local terms energy: -261.186570 where: bonds (distance) C4'-P energy: -53.340 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -62.035 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -60.706 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1083.997633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.997633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.997633 (E_RNA) where: Base-Base interactions energy: -621.084 where: short stacking energy: -265.971 Base-Backbone interact. energy: -0.659 local terms energy: -264.254227 where: bonds (distance) C4'-P energy: -51.886 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -76.740 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1006.084304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.084304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.284304 (E_RNA) where: Base-Base interactions energy: -566.680 where: short stacking energy: -243.632 Base-Backbone interact. energy: 0.396 local terms energy: -240.000678 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -42.890 tors. eta vs tors. theta energy: -59.152 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1018.072497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.072497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.272497 (E_RNA) where: Base-Base interactions energy: -578.564 where: short stacking energy: -219.268 Base-Backbone interact. energy: -1.449 local terms energy: -238.259474 where: bonds (distance) C4'-P energy: -61.761 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -58.132 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -959.962186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.962186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.962186 (E_RNA) where: Base-Base interactions energy: -535.906 where: short stacking energy: -200.631 Base-Backbone interact. energy: -0.201 local terms energy: -225.855209 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1317.657574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.657574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.057574 (E_RNA) where: Base-Base interactions energy: -783.081 where: short stacking energy: -326.219 Base-Backbone interact. energy: 0.735 local terms energy: -333.711838 where: bonds (distance) C4'-P energy: -60.151 bonds (distance) P-C4' energy: -64.832 flat angles C4'-P-C4' energy: -65.066 flat angles P-C4'-P energy: -46.075 tors. eta vs tors. theta energy: -97.587 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1282.669256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.669256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.669256 (E_RNA) where: Base-Base interactions energy: -759.542 where: short stacking energy: -325.248 Base-Backbone interact. energy: -2.544 local terms energy: -322.583504 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -59.754 flat angles C4'-P-C4' energy: -68.786 flat angles P-C4'-P energy: -50.645 tors. eta vs tors. theta energy: -93.118 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1222.690134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.690134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.090134 (E_RNA) where: Base-Base interactions energy: -723.236 where: short stacking energy: -292.983 Base-Backbone interact. energy: -0.359 local terms energy: -306.494678 where: bonds (distance) C4'-P energy: -51.796 bonds (distance) P-C4' energy: -62.789 flat angles C4'-P-C4' energy: -62.586 flat angles P-C4'-P energy: -48.059 tors. eta vs tors. theta energy: -81.265 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1259.562668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.562668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.762668 (E_RNA) where: Base-Base interactions energy: -760.506 where: short stacking energy: -300.126 Base-Backbone interact. energy: -2.284 local terms energy: -296.972227 where: bonds (distance) C4'-P energy: -52.375 bonds (distance) P-C4' energy: -63.572 flat angles C4'-P-C4' energy: -58.428 flat angles P-C4'-P energy: -37.614 tors. eta vs tors. theta energy: -84.984 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1187.697207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.697207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.297207 (E_RNA) where: Base-Base interactions energy: -689.211 where: short stacking energy: -285.657 Base-Backbone interact. energy: -1.707 local terms energy: -302.379167 where: bonds (distance) C4'-P energy: -54.028 bonds (distance) P-C4' energy: -57.079 flat angles C4'-P-C4' energy: -63.014 flat angles P-C4'-P energy: -40.028 tors. eta vs tors. theta energy: -88.230 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1087.257725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.257725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.457725 (E_RNA) where: Base-Base interactions energy: -608.862 where: short stacking energy: -245.270 Base-Backbone interact. energy: -1.705 local terms energy: -276.891187 where: bonds (distance) C4'-P energy: -53.554 bonds (distance) P-C4' energy: -59.076 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -72.629 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1119.597842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.597842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.997842 (E_RNA) where: Base-Base interactions energy: -647.866 where: short stacking energy: -251.722 Base-Backbone interact. energy: 0.307 local terms energy: -279.438868 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -57.594 flat angles C4'-P-C4' energy: -65.923 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -63.800 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1007.052982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.052982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.652982 (E_RNA) where: Base-Base interactions energy: -543.656 where: short stacking energy: -229.036 Base-Backbone interact. energy: 1.329 local terms energy: -270.325740 where: bonds (distance) C4'-P energy: -53.348 bonds (distance) P-C4' energy: -57.799 flat angles C4'-P-C4' energy: -58.351 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -61.691 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1004.824747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.824747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.624747 (E_RNA) where: Base-Base interactions energy: -560.992 where: short stacking energy: -241.888 Base-Backbone interact. energy: -2.226 local terms energy: -254.406501 where: bonds (distance) C4'-P energy: -50.887 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -58.770 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -67.775 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -974.407936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.407936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.007936 (E_RNA) where: Base-Base interactions energy: -553.539 where: short stacking energy: -221.449 Base-Backbone interact. energy: -0.521 local terms energy: -225.947634 where: bonds (distance) C4'-P energy: -50.308 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -60.728 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1309.196163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.196163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.396163 (E_RNA) where: Base-Base interactions energy: -782.607 where: short stacking energy: -329.347 Base-Backbone interact. energy: -1.283 local terms energy: -325.506586 where: bonds (distance) C4'-P energy: -55.472 bonds (distance) P-C4' energy: -62.233 flat angles C4'-P-C4' energy: -64.516 flat angles P-C4'-P energy: -54.891 tors. eta vs tors. theta energy: -88.394 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1292.558078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.558078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.958078 (E_RNA) where: Base-Base interactions energy: -782.633 where: short stacking energy: -313.677 Base-Backbone interact. energy: 3.993 local terms energy: -312.317798 where: bonds (distance) C4'-P energy: -58.997 bonds (distance) P-C4' energy: -60.681 flat angles C4'-P-C4' energy: -66.455 flat angles P-C4'-P energy: -41.679 tors. eta vs tors. theta energy: -84.506 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1253.928357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.928357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.528357 (E_RNA) where: Base-Base interactions energy: -749.581 where: short stacking energy: -286.922 Base-Backbone interact. energy: -1.700 local terms energy: -308.247915 where: bonds (distance) C4'-P energy: -56.146 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -67.783 flat angles P-C4'-P energy: -46.919 tors. eta vs tors. theta energy: -87.540 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1211.853517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.853517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.653517 (E_RNA) where: Base-Base interactions energy: -722.580 where: short stacking energy: -288.076 Base-Backbone interact. energy: -1.669 local terms energy: -291.404684 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -61.339 flat angles C4'-P-C4' energy: -65.654 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -75.718 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1217.576181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.576181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.176181 (E_RNA) where: Base-Base interactions energy: -706.642 where: short stacking energy: -288.366 Base-Backbone interact. energy: -3.747 local terms energy: -312.786863 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -60.512 flat angles C4'-P-C4' energy: -69.568 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -92.479 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1086.820901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.820901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.220901 (E_RNA) where: Base-Base interactions energy: -629.138 where: short stacking energy: -255.967 Base-Backbone interact. energy: 0.480 local terms energy: -265.562829 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -66.123 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -67.169 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1085.458517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.458517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.658517 (E_RNA) where: Base-Base interactions energy: -623.118 where: short stacking energy: -255.939 Base-Backbone interact. energy: -0.092 local terms energy: -271.448535 where: bonds (distance) C4'-P energy: -58.024 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -62.339 flat angles P-C4'-P energy: -43.538 tors. eta vs tors. theta energy: -56.603 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1033.810074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.810074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.410074 (E_RNA) where: Base-Base interactions energy: -586.834 where: short stacking energy: -233.253 Base-Backbone interact. energy: 0.550 local terms energy: -253.126428 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -63.918 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -62.211 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1031.312141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.312141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.312141 (E_RNA) where: Base-Base interactions energy: -589.447 where: short stacking energy: -242.808 Base-Backbone interact. energy: 0.575 local terms energy: -244.440457 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -61.914 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -61.706 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -949.946537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.946537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.346537 (E_RNA) where: Base-Base interactions energy: -525.146 where: short stacking energy: -208.156 Base-Backbone interact. energy: -0.447 local terms energy: -240.753364 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -52.166 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -53.841 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1300.304457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.304457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.504457 (E_RNA) where: Base-Base interactions energy: -778.346 where: short stacking energy: -317.056 Base-Backbone interact. energy: -1.710 local terms energy: -320.449265 where: bonds (distance) C4'-P energy: -56.986 bonds (distance) P-C4' energy: -55.443 flat angles C4'-P-C4' energy: -73.221 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -93.586 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1288.394888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.394888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.594888 (E_RNA) where: Base-Base interactions energy: -756.598 where: short stacking energy: -317.686 Base-Backbone interact. energy: -0.627 local terms energy: -331.370120 where: bonds (distance) C4'-P energy: -58.926 bonds (distance) P-C4' energy: -56.531 flat angles C4'-P-C4' energy: -71.316 flat angles P-C4'-P energy: -54.408 tors. eta vs tors. theta energy: -90.190 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1265.030631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.030631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.430631 (E_RNA) where: Base-Base interactions energy: -756.262 where: short stacking energy: -300.466 Base-Backbone interact. energy: -2.578 local terms energy: -313.590649 where: bonds (distance) C4'-P energy: -62.860 bonds (distance) P-C4' energy: -54.103 flat angles C4'-P-C4' energy: -60.926 flat angles P-C4'-P energy: -45.474 tors. eta vs tors. theta energy: -90.228 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1201.596525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.596525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.196525 (E_RNA) where: Base-Base interactions energy: -716.082 where: short stacking energy: -275.416 Base-Backbone interact. energy: 0.281 local terms energy: -291.394906 where: bonds (distance) C4'-P energy: -53.714 bonds (distance) P-C4' energy: -53.990 flat angles C4'-P-C4' energy: -66.348 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -79.918 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1204.032710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.032710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.832710 (E_RNA) where: Base-Base interactions energy: -695.254 where: short stacking energy: -283.340 Base-Backbone interact. energy: -0.799 local terms energy: -311.780049 where: bonds (distance) C4'-P energy: -58.194 bonds (distance) P-C4' energy: -53.075 flat angles C4'-P-C4' energy: -58.354 flat angles P-C4'-P energy: -49.524 tors. eta vs tors. theta energy: -92.634 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1132.022896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.022896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.022896 (E_RNA) where: Base-Base interactions energy: -644.272 where: short stacking energy: -249.357 Base-Backbone interact. energy: -0.665 local terms energy: -289.086524 where: bonds (distance) C4'-P energy: -59.854 bonds (distance) P-C4' energy: -57.132 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -43.030 tors. eta vs tors. theta energy: -73.231 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1072.534524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.534524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.734524 (E_RNA) where: Base-Base interactions energy: -613.563 where: short stacking energy: -240.043 Base-Backbone interact. energy: -1.219 local terms energy: -257.951912 where: bonds (distance) C4'-P energy: -56.989 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -64.415 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1038.433783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.433783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.433783 (E_RNA) where: Base-Base interactions energy: -572.440 where: short stacking energy: -245.785 Base-Backbone interact. energy: -1.498 local terms energy: -266.496150 where: bonds (distance) C4'-P energy: -57.930 bonds (distance) P-C4' energy: -61.959 flat angles C4'-P-C4' energy: -55.707 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -57.735 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1007.665363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.665363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.865363 (E_RNA) where: Base-Base interactions energy: -562.327 where: short stacking energy: -221.852 Base-Backbone interact. energy: -2.923 local terms energy: -251.615810 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -66.502 flat angles P-C4'-P energy: -45.456 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -961.083062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.083062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.883062 (E_RNA) where: Base-Base interactions energy: -566.746 where: short stacking energy: -220.181 Base-Backbone interact. energy: -0.530 local terms energy: -206.607345 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -56.121 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1309.254346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.254346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.054346 (E_RNA) where: Base-Base interactions energy: -794.910 where: short stacking energy: -328.946 Base-Backbone interact. energy: 1.038 local terms energy: -319.182103 where: bonds (distance) C4'-P energy: -59.501 bonds (distance) P-C4' energy: -53.678 flat angles C4'-P-C4' energy: -69.693 flat angles P-C4'-P energy: -46.770 tors. eta vs tors. theta energy: -89.539 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1280.857494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.857494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.857494 (E_RNA) where: Base-Base interactions energy: -752.065 where: short stacking energy: -294.949 Base-Backbone interact. energy: -2.251 local terms energy: -328.541658 where: bonds (distance) C4'-P energy: -59.000 bonds (distance) P-C4' energy: -60.532 flat angles C4'-P-C4' energy: -70.393 flat angles P-C4'-P energy: -44.960 tors. eta vs tors. theta energy: -93.657 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1270.633497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.633497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.833497 (E_RNA) where: Base-Base interactions energy: -739.276 where: short stacking energy: -299.572 Base-Backbone interact. energy: -0.807 local terms energy: -330.750656 where: bonds (distance) C4'-P energy: -64.060 bonds (distance) P-C4' energy: -55.360 flat angles C4'-P-C4' energy: -71.264 flat angles P-C4'-P energy: -46.563 tors. eta vs tors. theta energy: -93.504 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1215.631579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.631579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.631579 (E_RNA) where: Base-Base interactions energy: -722.516 where: short stacking energy: -279.823 Base-Backbone interact. energy: 0.480 local terms energy: -295.595817 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -63.649 flat angles C4'-P-C4' energy: -73.839 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -75.388 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1226.478885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.478885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.678885 (E_RNA) where: Base-Base interactions energy: -730.725 where: short stacking energy: -303.969 Base-Backbone interact. energy: -0.563 local terms energy: -304.390075 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -59.920 flat angles C4'-P-C4' energy: -61.580 flat angles P-C4'-P energy: -46.025 tors. eta vs tors. theta energy: -90.684 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1151.925438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.925438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.125438 (E_RNA) where: Base-Base interactions energy: -672.651 where: short stacking energy: -277.388 Base-Backbone interact. energy: 2.595 local terms energy: -291.068838 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -65.187 flat angles C4'-P-C4' energy: -60.077 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -80.326 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1062.269803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.269803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.269803 (E_RNA) where: Base-Base interactions energy: -596.683 where: short stacking energy: -235.203 Base-Backbone interact. energy: -0.792 local terms energy: -266.794769 where: bonds (distance) C4'-P energy: -58.243 bonds (distance) P-C4' energy: -56.870 flat angles C4'-P-C4' energy: -60.532 flat angles P-C4'-P energy: -40.209 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1073.064639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.064639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.864639 (E_RNA) where: Base-Base interactions energy: -621.095 where: short stacking energy: -256.162 Base-Backbone interact. energy: -0.480 local terms energy: -255.289648 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -61.685 flat angles P-C4'-P energy: -39.173 tors. eta vs tors. theta energy: -68.864 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -980.667433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.667433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.067433 (E_RNA) where: Base-Base interactions energy: -557.344 where: short stacking energy: -215.443 Base-Backbone interact. energy: -1.505 local terms energy: -229.218429 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -55.920 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -961.959414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.959414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.359414 (E_RNA) where: Base-Base interactions energy: -532.051 where: short stacking energy: -206.800 Base-Backbone interact. energy: -0.248 local terms energy: -237.060400 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -56.564 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -54.621 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1309.620500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.620500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.020500 (E_RNA) where: Base-Base interactions energy: -784.855 where: short stacking energy: -307.904 Base-Backbone interact. energy: -1.315 local terms energy: -321.850633 where: bonds (distance) C4'-P energy: -63.523 bonds (distance) P-C4' energy: -68.862 flat angles C4'-P-C4' energy: -68.084 flat angles P-C4'-P energy: -44.118 tors. eta vs tors. theta energy: -77.263 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1286.392563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.392563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.992563 (E_RNA) where: Base-Base interactions energy: -764.988 where: short stacking energy: -324.505 Base-Backbone interact. energy: 3.025 local terms energy: -330.029546 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -65.969 flat angles C4'-P-C4' energy: -68.129 flat angles P-C4'-P energy: -54.336 tors. eta vs tors. theta energy: -96.347 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1276.305310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.305310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.105310 (E_RNA) where: Base-Base interactions energy: -755.768 where: short stacking energy: -315.266 Base-Backbone interact. energy: -0.558 local terms energy: -323.779779 where: bonds (distance) C4'-P energy: -57.071 bonds (distance) P-C4' energy: -56.998 flat angles C4'-P-C4' energy: -66.067 flat angles P-C4'-P energy: -49.367 tors. eta vs tors. theta energy: -94.278 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1225.162241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.162241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.362241 (E_RNA) where: Base-Base interactions energy: -736.904 where: short stacking energy: -305.144 Base-Backbone interact. energy: -1.701 local terms energy: -295.756994 where: bonds (distance) C4'-P energy: -57.000 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -63.901 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -91.268 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1243.197895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.197895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.397895 (E_RNA) where: Base-Base interactions energy: -713.375 where: short stacking energy: -292.373 Base-Backbone interact. energy: 1.414 local terms energy: -331.437058 where: bonds (distance) C4'-P energy: -63.436 bonds (distance) P-C4' energy: -58.581 flat angles C4'-P-C4' energy: -68.128 flat angles P-C4'-P energy: -50.664 tors. eta vs tors. theta energy: -90.629 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1090.612942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.612942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.812942 (E_RNA) where: Base-Base interactions energy: -630.798 where: short stacking energy: -244.989 Base-Backbone interact. energy: -0.338 local terms energy: -259.676935 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -62.301 flat angles C4'-P-C4' energy: -57.184 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -56.441 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1123.462368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.462368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.662368 (E_RNA) where: Base-Base interactions energy: -643.031 where: short stacking energy: -255.683 Base-Backbone interact. energy: -2.106 local terms energy: -287.525883 where: bonds (distance) C4'-P energy: -57.156 bonds (distance) P-C4' energy: -57.812 flat angles C4'-P-C4' energy: -62.473 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -67.898 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1065.956941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.956941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.956941 (E_RNA) where: Base-Base interactions energy: -614.651 where: short stacking energy: -250.199 Base-Backbone interact. energy: -0.495 local terms energy: -252.810682 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -45.597 tors. eta vs tors. theta energy: -69.386 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1008.132491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.132491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.532491 (E_RNA) where: Base-Base interactions energy: -565.108 where: short stacking energy: -220.066 Base-Backbone interact. energy: -1.341 local terms energy: -249.083668 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -58.700 flat angles C4'-P-C4' energy: -66.088 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -53.454 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -951.329579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.329579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.729579 (E_RNA) where: Base-Base interactions energy: -536.762 where: short stacking energy: -220.963 Base-Backbone interact. energy: -1.730 local terms energy: -229.236729 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -62.061 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1290.098442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.098442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.898442 (E_RNA) where: Base-Base interactions energy: -759.016 where: short stacking energy: -314.546 Base-Backbone interact. energy: 1.271 local terms energy: -336.153281 where: bonds (distance) C4'-P energy: -68.258 bonds (distance) P-C4' energy: -58.078 flat angles C4'-P-C4' energy: -69.157 flat angles P-C4'-P energy: -49.936 tors. eta vs tors. theta energy: -90.725 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1274.056976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.056976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.056976 (E_RNA) where: Base-Base interactions energy: -749.357 where: short stacking energy: -306.162 Base-Backbone interact. energy: -0.808 local terms energy: -325.892027 where: bonds (distance) C4'-P energy: -63.019 bonds (distance) P-C4' energy: -57.135 flat angles C4'-P-C4' energy: -63.146 flat angles P-C4'-P energy: -53.050 tors. eta vs tors. theta energy: -89.543 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1229.852598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.852598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.052598 (E_RNA) where: Base-Base interactions energy: -734.993 where: short stacking energy: -298.670 Base-Backbone interact. energy: -2.033 local terms energy: -293.026434 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -65.367 flat angles P-C4'-P energy: -53.557 tors. eta vs tors. theta energy: -76.605 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1236.023492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.023492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.423492 (E_RNA) where: Base-Base interactions energy: -731.760 where: short stacking energy: -293.061 Base-Backbone interact. energy: -2.008 local terms energy: -300.654627 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -72.819 flat angles P-C4'-P energy: -51.456 tors. eta vs tors. theta energy: -80.115 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1206.748579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.748579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.948579 (E_RNA) where: Base-Base interactions energy: -698.991 where: short stacking energy: -292.603 Base-Backbone interact. energy: -0.113 local terms energy: -307.845070 where: bonds (distance) C4'-P energy: -59.370 bonds (distance) P-C4' energy: -56.911 flat angles C4'-P-C4' energy: -63.663 flat angles P-C4'-P energy: -43.295 tors. eta vs tors. theta energy: -84.606 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1088.989672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.989672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.189672 (E_RNA) where: Base-Base interactions energy: -626.857 where: short stacking energy: -256.511 Base-Backbone interact. energy: -1.228 local terms energy: -261.104668 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -67.498 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -62.248 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1106.889145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.889145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.289145 (E_RNA) where: Base-Base interactions energy: -632.707 where: short stacking energy: -246.737 Base-Backbone interact. energy: -0.490 local terms energy: -281.092169 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -60.038 flat angles C4'-P-C4' energy: -59.408 flat angles P-C4'-P energy: -48.181 tors. eta vs tors. theta energy: -61.849 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1083.182991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.182991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.982991 (E_RNA) where: Base-Base interactions energy: -623.425 where: short stacking energy: -270.527 Base-Backbone interact. energy: -1.003 local terms energy: -262.554979 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -60.108 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -76.114 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -987.068218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.068218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.668218 (E_RNA) where: Base-Base interactions energy: -550.804 where: short stacking energy: -212.534 Base-Backbone interact. energy: -3.115 local terms energy: -238.749354 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -57.626 flat angles C4'-P-C4' energy: -61.070 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -981.346248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.346248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.346248 (E_RNA) where: Base-Base interactions energy: -561.081 where: short stacking energy: -227.231 Base-Backbone interact. energy: -0.917 local terms energy: -221.348125 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1307.265824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.265824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.265824 (E_RNA) where: Base-Base interactions energy: -771.343 where: short stacking energy: -317.605 Base-Backbone interact. energy: -1.053 local terms energy: -345.869913 where: bonds (distance) C4'-P energy: -64.242 bonds (distance) P-C4' energy: -65.028 flat angles C4'-P-C4' energy: -71.803 flat angles P-C4'-P energy: -45.418 tors. eta vs tors. theta energy: -99.379 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1272.068449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.068449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.268449 (E_RNA) where: Base-Base interactions energy: -748.333 where: short stacking energy: -313.455 Base-Backbone interact. energy: -0.664 local terms energy: -323.271875 where: bonds (distance) C4'-P energy: -62.045 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -68.258 flat angles P-C4'-P energy: -45.584 tors. eta vs tors. theta energy: -94.873 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1224.751196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.751196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.751196 (E_RNA) where: Base-Base interactions energy: -722.470 where: short stacking energy: -305.970 Base-Backbone interact. energy: 0.292 local terms energy: -304.573487 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -58.188 flat angles C4'-P-C4' energy: -66.714 flat angles P-C4'-P energy: -45.154 tors. eta vs tors. theta energy: -85.488 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1224.782999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.782999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.182999 (E_RNA) where: Base-Base interactions energy: -724.286 where: short stacking energy: -281.126 Base-Backbone interact. energy: -1.195 local terms energy: -297.702133 where: bonds (distance) C4'-P energy: -55.497 bonds (distance) P-C4' energy: -61.343 flat angles C4'-P-C4' energy: -63.643 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -80.752 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1209.097527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.097527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.497527 (E_RNA) where: Base-Base interactions energy: -698.275 where: short stacking energy: -291.805 Base-Backbone interact. energy: -1.193 local terms energy: -308.029579 where: bonds (distance) C4'-P energy: -52.704 bonds (distance) P-C4' energy: -56.885 flat angles C4'-P-C4' energy: -64.183 flat angles P-C4'-P energy: -45.568 tors. eta vs tors. theta energy: -88.689 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1123.895408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.895408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.095408 (E_RNA) where: Base-Base interactions energy: -664.754 where: short stacking energy: -266.303 Base-Backbone interact. energy: 3.320 local terms energy: -262.661068 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -40.954 tors. eta vs tors. theta energy: -67.440 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1086.682901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.682901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.682901 (E_RNA) where: Base-Base interactions energy: -623.646 where: short stacking energy: -259.330 Base-Backbone interact. energy: -2.226 local terms energy: -262.811193 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -65.210 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -67.875 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1036.480926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.480926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.480926 (E_RNA) where: Base-Base interactions energy: -588.247 where: short stacking energy: -239.899 Base-Backbone interact. energy: 1.682 local terms energy: -251.916003 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -64.843 flat angles P-C4'-P energy: -39.276 tors. eta vs tors. theta energy: -57.086 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1030.501154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.501154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.301154 (E_RNA) where: Base-Base interactions energy: -576.189 where: short stacking energy: -229.306 Base-Backbone interact. energy: 0.425 local terms energy: -258.536539 where: bonds (distance) C4'-P energy: -55.974 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -56.475 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1004.914610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.914610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.914610 (E_RNA) where: Base-Base interactions energy: -564.508 where: short stacking energy: -229.694 Base-Backbone interact. energy: 0.801 local terms energy: -252.207725 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -60.933 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -58.319 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1313.858160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.858160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.258160 (E_RNA) where: Base-Base interactions energy: -787.083 where: short stacking energy: -299.552 Base-Backbone interact. energy: -0.951 local terms energy: -324.224759 where: bonds (distance) C4'-P energy: -62.765 bonds (distance) P-C4' energy: -59.290 flat angles C4'-P-C4' energy: -66.528 flat angles P-C4'-P energy: -46.617 tors. eta vs tors. theta energy: -89.024 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1258.526434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.526434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.326434 (E_RNA) where: Base-Base interactions energy: -743.168 where: short stacking energy: -292.059 Base-Backbone interact. energy: -0.640 local terms energy: -318.519107 where: bonds (distance) C4'-P energy: -56.091 bonds (distance) P-C4' energy: -61.908 flat angles C4'-P-C4' energy: -67.717 flat angles P-C4'-P energy: -46.998 tors. eta vs tors. theta energy: -85.805 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1221.854969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.854969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.054969 (E_RNA) where: Base-Base interactions energy: -726.313 where: short stacking energy: -285.632 Base-Backbone interact. energy: 0.211 local terms energy: -295.952792 where: bonds (distance) C4'-P energy: -57.347 bonds (distance) P-C4' energy: -56.807 flat angles C4'-P-C4' energy: -61.391 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -79.817 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1220.842228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.842228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.642228 (E_RNA) where: Base-Base interactions energy: -710.698 where: short stacking energy: -286.971 Base-Backbone interact. energy: 0.090 local terms energy: -314.033970 where: bonds (distance) C4'-P energy: -56.712 bonds (distance) P-C4' energy: -59.912 flat angles C4'-P-C4' energy: -64.681 flat angles P-C4'-P energy: -45.644 tors. eta vs tors. theta energy: -87.086 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1206.813724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.813724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.613724 (E_RNA) where: Base-Base interactions energy: -717.375 where: short stacking energy: -279.477 Base-Backbone interact. energy: 0.822 local terms energy: -294.060857 where: bonds (distance) C4'-P energy: -54.377 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -46.015 tors. eta vs tors. theta energy: -86.179 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1141.889834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.889834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.489834 (E_RNA) where: Base-Base interactions energy: -661.267 where: short stacking energy: -256.410 Base-Backbone interact. energy: -3.594 local terms energy: -282.628090 where: bonds (distance) C4'-P energy: -59.904 bonds (distance) P-C4' energy: -60.970 flat angles C4'-P-C4' energy: -58.728 flat angles P-C4'-P energy: -45.457 tors. eta vs tors. theta energy: -57.569 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1088.262403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.262403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.462403 (E_RNA) where: Base-Base interactions energy: -619.771 where: short stacking energy: -243.805 Base-Backbone interact. energy: -0.053 local terms energy: -268.637918 where: bonds (distance) C4'-P energy: -55.392 bonds (distance) P-C4' energy: -57.219 flat angles C4'-P-C4' energy: -60.788 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -60.830 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1020.224973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.224973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.824973 (E_RNA) where: Base-Base interactions energy: -579.789 where: short stacking energy: -222.814 Base-Backbone interact. energy: 0.472 local terms energy: -246.507678 where: bonds (distance) C4'-P energy: -51.494 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -57.319 flat angles P-C4'-P energy: -40.276 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1024.275811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.275811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.075811 (E_RNA) where: Base-Base interactions energy: -596.536 where: short stacking energy: -238.513 Base-Backbone interact. energy: -0.792 local terms energy: -239.747916 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -62.034 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -55.054 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -982.631762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.631762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.631762 (E_RNA) where: Base-Base interactions energy: -554.792 where: short stacking energy: -218.678 Base-Backbone interact. energy: -1.499 local terms energy: -228.340555 where: bonds (distance) C4'-P energy: -54.675 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1314.351825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.351825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.751825 (E_RNA) where: Base-Base interactions energy: -785.730 where: short stacking energy: -331.371 Base-Backbone interact. energy: -1.151 local terms energy: -334.870769 where: bonds (distance) C4'-P energy: -52.868 bonds (distance) P-C4' energy: -62.032 flat angles C4'-P-C4' energy: -68.027 flat angles P-C4'-P energy: -53.731 tors. eta vs tors. theta energy: -98.213 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1264.237267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.237267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.637267 (E_RNA) where: Base-Base interactions energy: -739.314 where: short stacking energy: -297.310 Base-Backbone interact. energy: -2.778 local terms energy: -320.545152 where: bonds (distance) C4'-P energy: -66.893 bonds (distance) P-C4' energy: -64.772 flat angles C4'-P-C4' energy: -60.020 flat angles P-C4'-P energy: -46.335 tors. eta vs tors. theta energy: -82.526 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1274.771582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.771582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.171582 (E_RNA) where: Base-Base interactions energy: -758.776 where: short stacking energy: -301.285 Base-Backbone interact. energy: 1.192 local terms energy: -315.587978 where: bonds (distance) C4'-P energy: -54.859 bonds (distance) P-C4' energy: -59.859 flat angles C4'-P-C4' energy: -70.955 flat angles P-C4'-P energy: -42.799 tors. eta vs tors. theta energy: -87.115 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1244.010818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.010818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.810818 (E_RNA) where: Base-Base interactions energy: -731.529 where: short stacking energy: -296.919 Base-Backbone interact. energy: -3.309 local terms energy: -312.972161 where: bonds (distance) C4'-P energy: -58.746 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -64.230 flat angles P-C4'-P energy: -42.437 tors. eta vs tors. theta energy: -94.273 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1233.915508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.915508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.915508 (E_RNA) where: Base-Base interactions energy: -722.823 where: short stacking energy: -314.107 Base-Backbone interact. energy: 0.381 local terms energy: -313.473933 where: bonds (distance) C4'-P energy: -49.991 bonds (distance) P-C4' energy: -52.465 flat angles C4'-P-C4' energy: -74.480 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -93.642 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1145.330439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.330439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.330439 (E_RNA) where: Base-Base interactions energy: -674.541 where: short stacking energy: -278.220 Base-Backbone interact. energy: -0.898 local terms energy: -271.891025 where: bonds (distance) C4'-P energy: -57.734 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -74.855 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1059.598285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.598285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.398285 (E_RNA) where: Base-Base interactions energy: -583.421 where: short stacking energy: -241.439 Base-Backbone interact. energy: -0.161 local terms energy: -279.815872 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -64.485 flat angles C4'-P-C4' energy: -57.620 flat angles P-C4'-P energy: -48.289 tors. eta vs tors. theta energy: -60.272 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1019.226223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.226223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.026223 (E_RNA) where: Base-Base interactions energy: -580.962 where: short stacking energy: -234.640 Base-Backbone interact. energy: -1.067 local terms energy: -240.997389 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -56.041 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -37.332 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -976.717082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.717082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.117082 (E_RNA) where: Base-Base interactions energy: -544.491 where: short stacking energy: -197.783 Base-Backbone interact. energy: 1.203 local terms energy: -240.829522 where: bonds (distance) C4'-P energy: -55.952 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -982.221975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.221975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.821975 (E_RNA) where: Base-Base interactions energy: -549.061 where: short stacking energy: -239.831 Base-Backbone interact. energy: 4.980 local terms energy: -243.741425 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -59.852 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -55.902 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1303.691679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.691679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.891679 (E_RNA) where: Base-Base interactions energy: -785.638 where: short stacking energy: -313.503 Base-Backbone interact. energy: 1.548 local terms energy: -319.802269 where: bonds (distance) C4'-P energy: -58.662 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -70.228 flat angles P-C4'-P energy: -49.459 tors. eta vs tors. theta energy: -89.663 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1222.642744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.642744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.842744 (E_RNA) where: Base-Base interactions energy: -699.148 where: short stacking energy: -287.580 Base-Backbone interact. energy: -0.051 local terms energy: -323.643732 where: bonds (distance) C4'-P energy: -60.041 bonds (distance) P-C4' energy: -67.606 flat angles C4'-P-C4' energy: -69.363 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -86.289 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1288.684336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.684336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.884336 (E_RNA) where: Base-Base interactions energy: -763.555 where: short stacking energy: -300.211 Base-Backbone interact. energy: -0.915 local terms energy: -324.414656 where: bonds (distance) C4'-P energy: -61.670 bonds (distance) P-C4' energy: -63.752 flat angles C4'-P-C4' energy: -68.245 flat angles P-C4'-P energy: -45.061 tors. eta vs tors. theta energy: -85.686 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1228.241392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.241392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.441392 (E_RNA) where: Base-Base interactions energy: -712.123 where: short stacking energy: -290.235 Base-Backbone interact. energy: -1.677 local terms energy: -314.641902 where: bonds (distance) C4'-P energy: -56.861 bonds (distance) P-C4' energy: -58.258 flat angles C4'-P-C4' energy: -66.074 flat angles P-C4'-P energy: -45.529 tors. eta vs tors. theta energy: -87.920 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1169.758373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.758373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.558373 (E_RNA) where: Base-Base interactions energy: -669.599 where: short stacking energy: -275.061 Base-Backbone interact. energy: -1.145 local terms energy: -302.814769 where: bonds (distance) C4'-P energy: -61.592 bonds (distance) P-C4' energy: -60.041 flat angles C4'-P-C4' energy: -66.448 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -73.116 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1226.310912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.310912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.510912 (E_RNA) where: Base-Base interactions energy: -715.026 where: short stacking energy: -293.563 Base-Backbone interact. energy: -1.574 local terms energy: -318.910823 where: bonds (distance) C4'-P energy: -58.194 bonds (distance) P-C4' energy: -59.742 flat angles C4'-P-C4' energy: -68.475 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -89.373 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1038.654210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.654210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.054210 (E_RNA) where: Base-Base interactions energy: -589.337 where: short stacking energy: -242.908 Base-Backbone interact. energy: -1.802 local terms energy: -245.915446 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -54.594 flat angles C4'-P-C4' energy: -56.995 flat angles P-C4'-P energy: -40.865 tors. eta vs tors. theta energy: -54.881 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1027.385481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.385481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.385481 (E_RNA) where: Base-Base interactions energy: -587.867 where: short stacking energy: -248.726 Base-Backbone interact. energy: 0.691 local terms energy: -242.209429 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -42.641 tors. eta vs tors. theta energy: -61.540 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -999.612414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.612414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.612414 (E_RNA) where: Base-Base interactions energy: -560.809 where: short stacking energy: -224.938 Base-Backbone interact. energy: -1.665 local terms energy: -239.138561 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -57.945 flat angles C4'-P-C4' energy: -54.011 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -53.655 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -946.487909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.487909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.287909 (E_RNA) where: Base-Base interactions energy: -520.291 where: short stacking energy: -198.361 Base-Backbone interact. energy: 0.534 local terms energy: -230.531266 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -61.376 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1316.435413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.435413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.635413 (E_RNA) where: Base-Base interactions energy: -786.384 where: short stacking energy: -319.502 Base-Backbone interact. energy: 1.375 local terms energy: -331.626496 where: bonds (distance) C4'-P energy: -64.996 bonds (distance) P-C4' energy: -65.602 flat angles C4'-P-C4' energy: -67.463 flat angles P-C4'-P energy: -44.734 tors. eta vs tors. theta energy: -88.832 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1301.939339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.939339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.939339 (E_RNA) where: Base-Base interactions energy: -769.822 where: short stacking energy: -324.889 Base-Backbone interact. energy: -1.074 local terms energy: -333.043844 where: bonds (distance) C4'-P energy: -63.811 bonds (distance) P-C4' energy: -66.669 flat angles C4'-P-C4' energy: -68.207 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -96.785 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1236.969373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.969373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.169373 (E_RNA) where: Base-Base interactions energy: -722.928 where: short stacking energy: -300.282 Base-Backbone interact. energy: -2.229 local terms energy: -312.013196 where: bonds (distance) C4'-P energy: -58.567 bonds (distance) P-C4' energy: -59.604 flat angles C4'-P-C4' energy: -67.136 flat angles P-C4'-P energy: -46.046 tors. eta vs tors. theta energy: -80.660 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1244.326327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.326327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.126327 (E_RNA) where: Base-Base interactions energy: -722.060 where: short stacking energy: -289.333 Base-Backbone interact. energy: -0.799 local terms energy: -325.267048 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -61.043 flat angles C4'-P-C4' energy: -65.708 flat angles P-C4'-P energy: -46.340 tors. eta vs tors. theta energy: -99.699 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1171.364190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.364190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.164190 (E_RNA) where: Base-Base interactions energy: -689.806 where: short stacking energy: -285.431 Base-Backbone interact. energy: 3.534 local terms energy: -288.891638 where: bonds (distance) C4'-P energy: -51.329 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -68.536 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -76.624 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1192.379327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.379327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.379327 (E_RNA) where: Base-Base interactions energy: -702.089 where: short stacking energy: -285.013 Base-Backbone interact. energy: -1.066 local terms energy: -291.224202 where: bonds (distance) C4'-P energy: -61.771 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -66.325 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -84.267 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1106.738296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.738296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.738296 (E_RNA) where: Base-Base interactions energy: -646.827 where: short stacking energy: -265.914 Base-Backbone interact. energy: -0.495 local terms energy: -261.416415 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -53.645 flat angles C4'-P-C4' energy: -56.939 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -70.669 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1051.844466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.844466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.844466 (E_RNA) where: Base-Base interactions energy: -608.503 where: short stacking energy: -225.465 Base-Backbone interact. energy: -0.895 local terms energy: -244.446539 where: bonds (distance) C4'-P energy: -51.991 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -45.632 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1032.692330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.692330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.692330 (E_RNA) where: Base-Base interactions energy: -579.377 where: short stacking energy: -241.217 Base-Backbone interact. energy: -1.311 local terms energy: -254.004407 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -60.355 flat angles C4'-P-C4' energy: -59.489 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -57.203 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -977.787960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.787960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.587960 (E_RNA) where: Base-Base interactions energy: -530.842 where: short stacking energy: -202.837 Base-Backbone interact. energy: -1.221 local terms energy: -249.525248 where: bonds (distance) C4'-P energy: -51.422 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -41.907 tors. eta vs tors. theta energy: -54.745 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1328.768558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.768558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.968558 (E_RNA) where: Base-Base interactions energy: -801.157 where: short stacking energy: -324.696 Base-Backbone interact. energy: -3.974 local terms energy: -323.837732 where: bonds (distance) C4'-P energy: -61.489 bonds (distance) P-C4' energy: -51.433 flat angles C4'-P-C4' energy: -65.208 flat angles P-C4'-P energy: -51.947 tors. eta vs tors. theta energy: -93.761 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1304.757520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.757520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.157520 (E_RNA) where: Base-Base interactions energy: -781.388 where: short stacking energy: -325.177 Base-Backbone interact. energy: -0.725 local terms energy: -330.045052 where: bonds (distance) C4'-P energy: -54.410 bonds (distance) P-C4' energy: -61.168 flat angles C4'-P-C4' energy: -70.090 flat angles P-C4'-P energy: -53.285 tors. eta vs tors. theta energy: -91.092 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1253.469554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.469554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.669554 (E_RNA) where: Base-Base interactions energy: -739.059 where: short stacking energy: -296.968 Base-Backbone interact. energy: 0.128 local terms energy: -314.738600 where: bonds (distance) C4'-P energy: -56.043 bonds (distance) P-C4' energy: -62.344 flat angles C4'-P-C4' energy: -65.989 flat angles P-C4'-P energy: -45.381 tors. eta vs tors. theta energy: -84.982 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1210.865239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.865239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.865239 (E_RNA) where: Base-Base interactions energy: -711.217 where: short stacking energy: -288.163 Base-Backbone interact. energy: 3.685 local terms energy: -305.333122 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -58.613 flat angles C4'-P-C4' energy: -59.987 flat angles P-C4'-P energy: -51.628 tors. eta vs tors. theta energy: -81.697 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1184.682461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.682461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.882461 (E_RNA) where: Base-Base interactions energy: -690.678 where: short stacking energy: -275.841 Base-Backbone interact. energy: -1.716 local terms energy: -292.488781 where: bonds (distance) C4'-P energy: -57.006 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -66.186 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -78.427 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1142.415209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.415209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.815209 (E_RNA) where: Base-Base interactions energy: -669.748 where: short stacking energy: -273.075 Base-Backbone interact. energy: -0.749 local terms energy: -279.318616 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -57.877 flat angles C4'-P-C4' energy: -67.523 flat angles P-C4'-P energy: -42.208 tors. eta vs tors. theta energy: -64.488 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1082.206859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.206859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.806859 (E_RNA) where: Base-Base interactions energy: -608.542 where: short stacking energy: -253.553 Base-Backbone interact. energy: -0.342 local terms energy: -278.922371 where: bonds (distance) C4'-P energy: -57.848 bonds (distance) P-C4' energy: -64.208 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -71.255 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1046.047217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.047217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.047217 (E_RNA) where: Base-Base interactions energy: -579.814 where: short stacking energy: -234.581 Base-Backbone interact. energy: -2.336 local terms energy: -265.897500 where: bonds (distance) C4'-P energy: -55.600 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -67.804 flat angles P-C4'-P energy: -40.341 tors. eta vs tors. theta energy: -56.885 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1031.604195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.604195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.004195 (E_RNA) where: Base-Base interactions energy: -590.047 where: short stacking energy: -227.566 Base-Backbone interact. energy: 2.992 local terms energy: -251.949455 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -57.972 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -64.815 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -983.354611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.354611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.754611 (E_RNA) where: Base-Base interactions energy: -556.643 where: short stacking energy: -213.685 Base-Backbone interact. energy: -1.669 local terms energy: -232.442457 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -57.629 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -53.749 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1328.103818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.103818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.103818 (E_RNA) where: Base-Base interactions energy: -810.844 where: short stacking energy: -332.779 Base-Backbone interact. energy: -1.212 local terms energy: -318.048714 where: bonds (distance) C4'-P energy: -55.470 bonds (distance) P-C4' energy: -60.706 flat angles C4'-P-C4' energy: -70.500 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -91.668 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1301.539652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.539652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.539652 (E_RNA) where: Base-Base interactions energy: -765.968 where: short stacking energy: -308.502 Base-Backbone interact. energy: -1.154 local terms energy: -336.417809 where: bonds (distance) C4'-P energy: -58.760 bonds (distance) P-C4' energy: -64.823 flat angles C4'-P-C4' energy: -70.939 flat angles P-C4'-P energy: -49.375 tors. eta vs tors. theta energy: -92.522 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1246.600923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.600923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.800923 (E_RNA) where: Base-Base interactions energy: -748.924 where: short stacking energy: -287.118 Base-Backbone interact. energy: -1.871 local terms energy: -296.005897 where: bonds (distance) C4'-P energy: -55.567 bonds (distance) P-C4' energy: -57.078 flat angles C4'-P-C4' energy: -69.986 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -83.909 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1243.176198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.176198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.376198 (E_RNA) where: Base-Base interactions energy: -720.472 where: short stacking energy: -306.428 Base-Backbone interact. energy: -1.572 local terms energy: -321.332113 where: bonds (distance) C4'-P energy: -58.131 bonds (distance) P-C4' energy: -60.001 flat angles C4'-P-C4' energy: -66.324 flat angles P-C4'-P energy: -45.535 tors. eta vs tors. theta energy: -91.341 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1161.118648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.118648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.918648 (E_RNA) where: Base-Base interactions energy: -661.102 where: short stacking energy: -263.461 Base-Backbone interact. energy: -2.345 local terms energy: -301.471856 where: bonds (distance) C4'-P energy: -60.005 bonds (distance) P-C4' energy: -60.980 flat angles C4'-P-C4' energy: -58.453 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -81.821 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1152.616434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.616434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.016434 (E_RNA) where: Base-Base interactions energy: -680.762 where: short stacking energy: -269.143 Base-Backbone interact. energy: -0.884 local terms energy: -278.370309 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -59.917 flat angles P-C4'-P energy: -46.456 tors. eta vs tors. theta energy: -74.425 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1107.192897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.192897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.992897 (E_RNA) where: Base-Base interactions energy: -631.379 where: short stacking energy: -239.904 Base-Backbone interact. energy: -2.801 local terms energy: -276.812981 where: bonds (distance) C4'-P energy: -59.115 bonds (distance) P-C4' energy: -60.078 flat angles C4'-P-C4' energy: -61.159 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -63.972 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1060.901724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.901724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.901724 (E_RNA) where: Base-Base interactions energy: -611.715 where: short stacking energy: -248.267 Base-Backbone interact. energy: -2.455 local terms energy: -248.731894 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -56.231 flat angles P-C4'-P energy: -41.009 tors. eta vs tors. theta energy: -63.639 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1017.660913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.660913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.660913 (E_RNA) where: Base-Base interactions energy: -586.990 where: short stacking energy: -234.104 Base-Backbone interact. energy: -0.958 local terms energy: -231.712954 where: bonds (distance) C4'-P energy: -55.752 bonds (distance) P-C4' energy: -54.263 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1009.056020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.056020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.056020 (E_RNA) where: Base-Base interactions energy: -559.839 where: short stacking energy: -231.884 Base-Backbone interact. energy: 0.560 local terms energy: -260.777469 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -61.867 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -64.955 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1308.480389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.480389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.680389 (E_RNA) where: Base-Base interactions energy: -777.464 where: short stacking energy: -314.794 Base-Backbone interact. energy: -1.744 local terms energy: -329.472628 where: bonds (distance) C4'-P energy: -62.133 bonds (distance) P-C4' energy: -57.064 flat angles C4'-P-C4' energy: -72.318 flat angles P-C4'-P energy: -49.340 tors. eta vs tors. theta energy: -88.618 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1284.549432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.549432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.349432 (E_RNA) where: Base-Base interactions energy: -763.169 where: short stacking energy: -302.447 Base-Backbone interact. energy: -1.269 local terms energy: -323.911537 where: bonds (distance) C4'-P energy: -50.335 bonds (distance) P-C4' energy: -66.415 flat angles C4'-P-C4' energy: -60.506 flat angles P-C4'-P energy: -56.100 tors. eta vs tors. theta energy: -90.556 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1245.558304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.558304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.358304 (E_RNA) where: Base-Base interactions energy: -738.552 where: short stacking energy: -307.273 Base-Backbone interact. energy: -1.004 local terms energy: -309.801704 where: bonds (distance) C4'-P energy: -60.156 bonds (distance) P-C4' energy: -60.441 flat angles C4'-P-C4' energy: -57.866 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -91.828 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1228.217860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.217860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.217860 (E_RNA) where: Base-Base interactions energy: -707.216 where: short stacking energy: -314.216 Base-Backbone interact. energy: -0.407 local terms energy: -322.595157 where: bonds (distance) C4'-P energy: -58.898 bonds (distance) P-C4' energy: -60.555 flat angles C4'-P-C4' energy: -71.110 flat angles P-C4'-P energy: -45.393 tors. eta vs tors. theta energy: -86.639 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1172.992449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.992449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.992449 (E_RNA) where: Base-Base interactions energy: -696.898 where: short stacking energy: -285.218 Base-Backbone interact. energy: 2.665 local terms energy: -280.758948 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -54.764 flat angles C4'-P-C4' energy: -61.463 flat angles P-C4'-P energy: -39.807 tors. eta vs tors. theta energy: -76.453 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1116.119543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.119543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.319543 (E_RNA) where: Base-Base interactions energy: -636.599 where: short stacking energy: -263.340 Base-Backbone interact. energy: -0.952 local terms energy: -287.768222 where: bonds (distance) C4'-P energy: -53.718 bonds (distance) P-C4' energy: -55.177 flat angles C4'-P-C4' energy: -67.273 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -70.497 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1096.664162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.664162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.864162 (E_RNA) where: Base-Base interactions energy: -621.641 where: short stacking energy: -255.470 Base-Backbone interact. energy: -1.010 local terms energy: -274.213251 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -55.119 flat angles C4'-P-C4' energy: -61.630 flat angles P-C4'-P energy: -51.032 tors. eta vs tors. theta energy: -57.096 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1051.724682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.724682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.724682 (E_RNA) where: Base-Base interactions energy: -594.520 where: short stacking energy: -240.318 Base-Backbone interact. energy: -1.710 local terms energy: -257.495047 where: bonds (distance) C4'-P energy: -49.534 bonds (distance) P-C4' energy: -54.716 flat angles C4'-P-C4' energy: -53.890 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -65.841 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1025.684805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.684805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.284805 (E_RNA) where: Base-Base interactions energy: -596.976 where: short stacking energy: -223.573 Base-Backbone interact. energy: -2.371 local terms energy: -231.937545 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -53.130 flat angles C4'-P-C4' energy: -55.927 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -53.246 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -945.774209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.774209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.774209 (E_RNA) where: Base-Base interactions energy: -524.271 where: short stacking energy: -203.728 Base-Backbone interact. energy: 0.327 local terms energy: -223.830091 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -54.189 flat angles C4'-P-C4' energy: -62.787 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1321.435341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.435341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.435341 (E_RNA) where: Base-Base interactions energy: -785.594 where: short stacking energy: -312.896 Base-Backbone interact. energy: -2.210 local terms energy: -335.631607 where: bonds (distance) C4'-P energy: -58.929 bonds (distance) P-C4' energy: -60.696 flat angles C4'-P-C4' energy: -70.027 flat angles P-C4'-P energy: -48.606 tors. eta vs tors. theta energy: -97.375 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1291.871495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.871495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.071495 (E_RNA) where: Base-Base interactions energy: -763.292 where: short stacking energy: -294.757 Base-Backbone interact. energy: -1.405 local terms energy: -327.374850 where: bonds (distance) C4'-P energy: -56.306 bonds (distance) P-C4' energy: -64.410 flat angles C4'-P-C4' energy: -69.333 flat angles P-C4'-P energy: -46.597 tors. eta vs tors. theta energy: -90.729 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1249.254709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.254709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.454709 (E_RNA) where: Base-Base interactions energy: -740.827 where: short stacking energy: -286.272 Base-Backbone interact. energy: 1.544 local terms energy: -310.171045 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -54.097 flat angles C4'-P-C4' energy: -72.034 flat angles P-C4'-P energy: -43.879 tors. eta vs tors. theta energy: -85.935 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1234.861328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.861328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.461328 (E_RNA) where: Base-Base interactions energy: -730.013 where: short stacking energy: -310.755 Base-Backbone interact. energy: -2.084 local terms energy: -308.364384 where: bonds (distance) C4'-P energy: -57.601 bonds (distance) P-C4' energy: -55.201 flat angles C4'-P-C4' energy: -62.016 flat angles P-C4'-P energy: -41.359 tors. eta vs tors. theta energy: -92.187 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1120.427169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.427169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.227169 (E_RNA) where: Base-Base interactions energy: -649.862 where: short stacking energy: -274.131 Base-Backbone interact. energy: -1.016 local terms energy: -273.349402 where: bonds (distance) C4'-P energy: -57.496 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -74.630 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1119.678633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.678633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.678633 (E_RNA) where: Base-Base interactions energy: -648.590 where: short stacking energy: -272.736 Base-Backbone interact. energy: -0.616 local terms energy: -272.472351 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -59.293 flat angles C4'-P-C4' energy: -60.763 flat angles P-C4'-P energy: -41.575 tors. eta vs tors. theta energy: -64.865 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1085.732004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.732004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.732004 (E_RNA) where: Base-Base interactions energy: -610.376 where: short stacking energy: -251.220 Base-Backbone interact. energy: -1.775 local terms energy: -284.581727 where: bonds (distance) C4'-P energy: -56.275 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -63.103 flat angles P-C4'-P energy: -41.526 tors. eta vs tors. theta energy: -76.255 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1064.568281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.568281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.568281 (E_RNA) where: Base-Base interactions energy: -591.836 where: short stacking energy: -249.745 Base-Backbone interact. energy: 0.774 local terms energy: -284.505904 where: bonds (distance) C4'-P energy: -55.983 bonds (distance) P-C4' energy: -59.365 flat angles C4'-P-C4' energy: -64.482 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -74.702 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1007.174001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.174001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.374001 (E_RNA) where: Base-Base interactions energy: -579.182 where: short stacking energy: -217.282 Base-Backbone interact. energy: -0.658 local terms energy: -236.534434 where: bonds (distance) C4'-P energy: -51.866 bonds (distance) P-C4' energy: -51.861 flat angles C4'-P-C4' energy: -53.853 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -946.614244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.614244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.614244 (E_RNA) where: Base-Base interactions energy: -527.342 where: short stacking energy: -215.183 Base-Backbone interact. energy: -1.819 local terms energy: -228.453219 where: bonds (distance) C4'-P energy: -59.282 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -53.629 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1328.354531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.354531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.354531 (E_RNA) where: Base-Base interactions energy: -778.322 where: short stacking energy: -318.135 Base-Backbone interact. energy: -4.038 local terms energy: -347.994287 where: bonds (distance) C4'-P energy: -62.739 bonds (distance) P-C4' energy: -69.729 flat angles C4'-P-C4' energy: -65.716 flat angles P-C4'-P energy: -53.232 tors. eta vs tors. theta energy: -96.578 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1300.049591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.049591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.049591 (E_RNA) where: Base-Base interactions energy: -785.027 where: short stacking energy: -311.681 Base-Backbone interact. energy: -1.462 local terms energy: -315.560903 where: bonds (distance) C4'-P energy: -53.869 bonds (distance) P-C4' energy: -58.317 flat angles C4'-P-C4' energy: -73.160 flat angles P-C4'-P energy: -42.207 tors. eta vs tors. theta energy: -88.007 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1252.400224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.400224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.400224 (E_RNA) where: Base-Base interactions energy: -737.965 where: short stacking energy: -288.064 Base-Backbone interact. energy: -0.232 local terms energy: -316.202616 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -58.212 flat angles C4'-P-C4' energy: -64.150 flat angles P-C4'-P energy: -49.303 tors. eta vs tors. theta energy: -91.282 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1229.733114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.733114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.133114 (E_RNA) where: Base-Base interactions energy: -700.301 where: short stacking energy: -309.083 Base-Backbone interact. energy: 2.115 local terms energy: -338.947336 where: bonds (distance) C4'-P energy: -64.885 bonds (distance) P-C4' energy: -64.713 flat angles C4'-P-C4' energy: -73.133 flat angles P-C4'-P energy: -48.327 tors. eta vs tors. theta energy: -87.889 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1145.970887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.970887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.970887 (E_RNA) where: Base-Base interactions energy: -665.852 where: short stacking energy: -261.503 Base-Backbone interact. energy: 0.345 local terms energy: -282.463422 where: bonds (distance) C4'-P energy: -59.740 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -63.846 flat angles P-C4'-P energy: -46.785 tors. eta vs tors. theta energy: -70.695 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1105.454074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.454074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.454074 (E_RNA) where: Base-Base interactions energy: -639.021 where: short stacking energy: -255.850 Base-Backbone interact. energy: -1.023 local terms energy: -267.409274 where: bonds (distance) C4'-P energy: -52.838 bonds (distance) P-C4' energy: -63.627 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -58.336 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1083.830356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.830356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.830356 (E_RNA) where: Base-Base interactions energy: -637.098 where: short stacking energy: -267.201 Base-Backbone interact. energy: -1.120 local terms energy: -247.612328 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -63.311 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -66.289 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1054.612625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.612625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.612625 (E_RNA) where: Base-Base interactions energy: -616.683 where: short stacking energy: -247.560 Base-Backbone interact. energy: -0.478 local terms energy: -248.451689 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -67.163 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -972.636603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.636603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.036603 (E_RNA) where: Base-Base interactions energy: -543.015 where: short stacking energy: -213.573 Base-Backbone interact. energy: -1.581 local terms energy: -235.440544 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -53.044 flat angles C4'-P-C4' energy: -55.353 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -949.117677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.117677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.317677 (E_RNA) where: Base-Base interactions energy: -532.791 where: short stacking energy: -206.774 Base-Backbone interact. energy: -1.247 local terms energy: -224.279976 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1311.448902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.448902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.648902 (E_RNA) where: Base-Base interactions energy: -773.269 where: short stacking energy: -323.094 Base-Backbone interact. energy: -1.252 local terms energy: -337.128086 where: bonds (distance) C4'-P energy: -57.965 bonds (distance) P-C4' energy: -57.126 flat angles C4'-P-C4' energy: -76.991 flat angles P-C4'-P energy: -49.765 tors. eta vs tors. theta energy: -95.281 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1270.016578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.016578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.416578 (E_RNA) where: Base-Base interactions energy: -723.648 where: short stacking energy: -296.337 Base-Backbone interact. energy: -1.032 local terms energy: -343.736540 where: bonds (distance) C4'-P energy: -62.970 bonds (distance) P-C4' energy: -61.317 flat angles C4'-P-C4' energy: -73.806 flat angles P-C4'-P energy: -53.592 tors. eta vs tors. theta energy: -92.051 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1291.349749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.349749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.549749 (E_RNA) where: Base-Base interactions energy: -756.160 where: short stacking energy: -290.556 Base-Backbone interact. energy: -0.817 local terms energy: -334.572682 where: bonds (distance) C4'-P energy: -58.637 bonds (distance) P-C4' energy: -59.217 flat angles C4'-P-C4' energy: -68.534 flat angles P-C4'-P energy: -56.600 tors. eta vs tors. theta energy: -91.585 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1175.411983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.411983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.611983 (E_RNA) where: Base-Base interactions energy: -678.958 where: short stacking energy: -268.299 Base-Backbone interact. energy: -0.472 local terms energy: -296.182050 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -59.933 flat angles C4'-P-C4' energy: -64.450 flat angles P-C4'-P energy: -49.486 tors. eta vs tors. theta energy: -74.228 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1228.283992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.283992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.483992 (E_RNA) where: Base-Base interactions energy: -710.128 where: short stacking energy: -296.742 Base-Backbone interact. energy: 0.782 local terms energy: -319.138764 where: bonds (distance) C4'-P energy: -65.482 bonds (distance) P-C4' energy: -55.846 flat angles C4'-P-C4' energy: -68.369 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -87.673 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1121.622712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.622712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.022712 (E_RNA) where: Base-Base interactions energy: -643.030 where: short stacking energy: -272.738 Base-Backbone interact. energy: -1.826 local terms energy: -275.165990 where: bonds (distance) C4'-P energy: -60.681 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -58.161 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -71.519 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1089.072581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.072581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.072581 (E_RNA) where: Base-Base interactions energy: -621.730 where: short stacking energy: -253.505 Base-Backbone interact. energy: -0.797 local terms energy: -268.545284 where: bonds (distance) C4'-P energy: -52.671 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -56.403 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -73.196 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1039.782803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.782803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.182803 (E_RNA) where: Base-Base interactions energy: -605.454 where: short stacking energy: -238.428 Base-Backbone interact. energy: -1.911 local terms energy: -248.817643 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -55.993 flat angles C4'-P-C4' energy: -55.853 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -60.098 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -966.566416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.566416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.766416 (E_RNA) where: Base-Base interactions energy: -539.964 where: short stacking energy: -217.195 Base-Backbone interact. energy: 4.841 local terms energy: -231.643721 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1005.479314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.479314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.079314 (E_RNA) where: Base-Base interactions energy: -568.146 where: short stacking energy: -232.128 Base-Backbone interact. energy: -0.980 local terms energy: -241.953846 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -54.236 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1298.518074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.518074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.318074 (E_RNA) where: Base-Base interactions energy: -771.817 where: short stacking energy: -307.929 Base-Backbone interact. energy: -1.224 local terms energy: -329.276494 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -65.857 flat angles C4'-P-C4' energy: -69.855 flat angles P-C4'-P energy: -47.138 tors. eta vs tors. theta energy: -94.031 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1289.088983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.088983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.488983 (E_RNA) where: Base-Base interactions energy: -754.610 where: short stacking energy: -311.684 Base-Backbone interact. energy: 0.063 local terms energy: -332.942249 where: bonds (distance) C4'-P energy: -57.496 bonds (distance) P-C4' energy: -58.276 flat angles C4'-P-C4' energy: -69.690 flat angles P-C4'-P energy: -55.753 tors. eta vs tors. theta energy: -91.728 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1280.391036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.391036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.791036 (E_RNA) where: Base-Base interactions energy: -779.120 where: short stacking energy: -314.152 Base-Backbone interact. energy: 0.439 local terms energy: -309.110889 where: bonds (distance) C4'-P energy: -58.485 bonds (distance) P-C4' energy: -57.212 flat angles C4'-P-C4' energy: -69.438 flat angles P-C4'-P energy: -42.682 tors. eta vs tors. theta energy: -81.293 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1207.126283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.126283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.326283 (E_RNA) where: Base-Base interactions energy: -691.410 where: short stacking energy: -284.445 Base-Backbone interact. energy: -2.689 local terms energy: -313.227375 where: bonds (distance) C4'-P energy: -50.485 bonds (distance) P-C4' energy: -66.745 flat angles C4'-P-C4' energy: -70.767 flat angles P-C4'-P energy: -47.354 tors. eta vs tors. theta energy: -77.876 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1227.856092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.856092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.456092 (E_RNA) where: Base-Base interactions energy: -726.082 where: short stacking energy: -289.841 Base-Backbone interact. energy: -0.790 local terms energy: -306.583556 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -68.918 flat angles P-C4'-P energy: -45.045 tors. eta vs tors. theta energy: -91.186 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1132.700699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.700699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.900699 (E_RNA) where: Base-Base interactions energy: -660.251 where: short stacking energy: -287.885 Base-Backbone interact. energy: 5.468 local terms energy: -278.118256 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -62.671 flat angles P-C4'-P energy: -41.752 tors. eta vs tors. theta energy: -69.517 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1083.474327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.474327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.874327 (E_RNA) where: Base-Base interactions energy: -614.817 where: short stacking energy: -252.402 Base-Backbone interact. energy: -0.489 local terms energy: -266.568337 where: bonds (distance) C4'-P energy: -50.796 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -52.246 flat angles P-C4'-P energy: -41.146 tors. eta vs tors. theta energy: -69.599 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1013.127418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.127418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.127418 (E_RNA) where: Base-Base interactions energy: -592.154 where: short stacking energy: -236.296 Base-Backbone interact. energy: -1.699 local terms energy: -221.274028 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -55.790 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -61.351 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -977.939695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.939695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.339695 (E_RNA) where: Base-Base interactions energy: -551.634 where: short stacking energy: -222.182 Base-Backbone interact. energy: -0.758 local terms energy: -232.947946 where: bonds (distance) C4'-P energy: -52.068 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -62.234 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -52.996 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -952.284128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.284128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.684128 (E_RNA) where: Base-Base interactions energy: -532.689 where: short stacking energy: -195.072 Base-Backbone interact. energy: 0.575 local terms energy: -227.570930 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -58.849 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1337.099822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.099822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.299822 (E_RNA) where: Base-Base interactions energy: -797.577 where: short stacking energy: -323.879 Base-Backbone interact. energy: -1.435 local terms energy: -338.287551 where: bonds (distance) C4'-P energy: -58.362 bonds (distance) P-C4' energy: -65.269 flat angles C4'-P-C4' energy: -69.360 flat angles P-C4'-P energy: -50.079 tors. eta vs tors. theta energy: -95.217 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1281.071707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.071707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.071707 (E_RNA) where: Base-Base interactions energy: -768.189 where: short stacking energy: -324.309 Base-Backbone interact. energy: -0.839 local terms energy: -314.043861 where: bonds (distance) C4'-P energy: -52.346 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -68.418 flat angles P-C4'-P energy: -48.213 tors. eta vs tors. theta energy: -90.374 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1289.265033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.265033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.665033 (E_RNA) where: Base-Base interactions energy: -766.777 where: short stacking energy: -297.150 Base-Backbone interact. energy: 1.030 local terms energy: -321.918149 where: bonds (distance) C4'-P energy: -58.648 bonds (distance) P-C4' energy: -58.993 flat angles C4'-P-C4' energy: -67.854 flat angles P-C4'-P energy: -51.283 tors. eta vs tors. theta energy: -85.139 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1206.606091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.606091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.206091 (E_RNA) where: Base-Base interactions energy: -716.049 where: short stacking energy: -299.448 Base-Backbone interact. energy: 0.913 local terms energy: -297.070024 where: bonds (distance) C4'-P energy: -53.391 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -65.710 flat angles P-C4'-P energy: -45.566 tors. eta vs tors. theta energy: -81.320 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1199.618289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.618289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.218289 (E_RNA) where: Base-Base interactions energy: -733.640 where: short stacking energy: -296.026 Base-Backbone interact. energy: -1.753 local terms energy: -278.824944 where: bonds (distance) C4'-P energy: -53.158 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -62.309 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -83.096 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1142.968464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.968464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.368464 (E_RNA) where: Base-Base interactions energy: -657.194 where: short stacking energy: -285.970 Base-Backbone interact. energy: -2.044 local terms energy: -282.130433 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -67.399 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -76.341 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1066.905049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.905049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.505049 (E_RNA) where: Base-Base interactions energy: -605.502 where: short stacking energy: -254.571 Base-Backbone interact. energy: -0.471 local terms energy: -266.531880 where: bonds (distance) C4'-P energy: -58.433 bonds (distance) P-C4' energy: -56.050 flat angles C4'-P-C4' energy: -58.196 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -62.792 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1041.947699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.947699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.547699 (E_RNA) where: Base-Base interactions energy: -593.296 where: short stacking energy: -253.800 Base-Backbone interact. energy: -0.642 local terms energy: -253.610002 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -44.129 tors. eta vs tors. theta energy: -59.449 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -946.851874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.851874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.051874 (E_RNA) where: Base-Base interactions energy: -529.306 where: short stacking energy: -200.344 Base-Backbone interact. energy: -0.047 local terms energy: -226.698591 where: bonds (distance) C4'-P energy: -53.139 bonds (distance) P-C4' energy: -52.665 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -45.689 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -964.816027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.816027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.616027 (E_RNA) where: Base-Base interactions energy: -569.507 where: short stacking energy: -227.231 Base-Backbone interact. energy: 2.469 local terms energy: -201.577907 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1332.973919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.973919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.173919 (E_RNA) where: Base-Base interactions energy: -805.063 where: short stacking energy: -317.233 Base-Backbone interact. energy: -2.513 local terms energy: -325.597489 where: bonds (distance) C4'-P energy: -64.718 bonds (distance) P-C4' energy: -60.096 flat angles C4'-P-C4' energy: -68.681 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -89.684 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1270.485445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.485445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.285445 (E_RNA) where: Base-Base interactions energy: -758.329 where: short stacking energy: -313.336 Base-Backbone interact. energy: -1.879 local terms energy: -314.077324 where: bonds (distance) C4'-P energy: -62.051 bonds (distance) P-C4' energy: -58.847 flat angles C4'-P-C4' energy: -66.137 flat angles P-C4'-P energy: -39.530 tors. eta vs tors. theta energy: -87.512 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1267.967424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.967424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.767424 (E_RNA) where: Base-Base interactions energy: -767.953 where: short stacking energy: -306.685 Base-Backbone interact. energy: -1.444 local terms energy: -302.370499 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -57.529 flat angles C4'-P-C4' energy: -69.435 flat angles P-C4'-P energy: -48.424 tors. eta vs tors. theta energy: -81.180 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1205.058765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.058765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.058765 (E_RNA) where: Base-Base interactions energy: -694.397 where: short stacking energy: -275.482 Base-Backbone interact. energy: 0.346 local terms energy: -313.007689 where: bonds (distance) C4'-P energy: -57.195 bonds (distance) P-C4' energy: -61.126 flat angles C4'-P-C4' energy: -65.588 flat angles P-C4'-P energy: -51.949 tors. eta vs tors. theta energy: -77.149 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1183.923340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.923340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.523340 (E_RNA) where: Base-Base interactions energy: -698.227 where: short stacking energy: -273.920 Base-Backbone interact. energy: -0.955 local terms energy: -290.341481 where: bonds (distance) C4'-P energy: -50.373 bonds (distance) P-C4' energy: -54.069 flat angles C4'-P-C4' energy: -66.047 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -76.460 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1124.037214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.037214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.237214 (E_RNA) where: Base-Base interactions energy: -639.658 where: short stacking energy: -255.727 Base-Backbone interact. energy: -0.584 local terms energy: -283.995270 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -61.654 flat angles C4'-P-C4' energy: -64.100 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -71.573 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1094.173341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.173341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.773341 (E_RNA) where: Base-Base interactions energy: -633.867 where: short stacking energy: -271.427 Base-Backbone interact. energy: -1.957 local terms energy: -263.948564 where: bonds (distance) C4'-P energy: -49.674 bonds (distance) P-C4' energy: -55.377 flat angles C4'-P-C4' energy: -55.052 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -65.308 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1014.573266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.573266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.773266 (E_RNA) where: Base-Base interactions energy: -577.645 where: short stacking energy: -229.381 Base-Backbone interact. energy: -2.432 local terms energy: -234.696184 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -60.307 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -960.267598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.267598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.067598 (E_RNA) where: Base-Base interactions energy: -550.874 where: short stacking energy: -205.631 Base-Backbone interact. energy: 7.425 local terms energy: -220.618086 where: bonds (distance) C4'-P energy: -51.049 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -58.834 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -953.466045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.466045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.666045 (E_RNA) where: Base-Base interactions energy: -556.059 where: short stacking energy: -225.794 Base-Backbone interact. energy: -1.559 local terms energy: -205.048095 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1337.030714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.030714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.230714 (E_RNA) where: Base-Base interactions energy: -792.375 where: short stacking energy: -330.776 Base-Backbone interact. energy: -1.753 local terms energy: -343.102607 where: bonds (distance) C4'-P energy: -61.636 bonds (distance) P-C4' energy: -59.916 flat angles C4'-P-C4' energy: -73.978 flat angles P-C4'-P energy: -51.214 tors. eta vs tors. theta energy: -96.359 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1292.584597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.584597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.384597 (E_RNA) where: Base-Base interactions energy: -758.648 where: short stacking energy: -307.782 Base-Backbone interact. energy: -0.942 local terms energy: -336.794669 where: bonds (distance) C4'-P energy: -60.964 bonds (distance) P-C4' energy: -67.407 flat angles C4'-P-C4' energy: -68.708 flat angles P-C4'-P energy: -42.754 tors. eta vs tors. theta energy: -96.963 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1251.067701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.067701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.867701 (E_RNA) where: Base-Base interactions energy: -746.499 where: short stacking energy: -296.134 Base-Backbone interact. energy: -2.308 local terms energy: -306.060680 where: bonds (distance) C4'-P energy: -51.231 bonds (distance) P-C4' energy: -57.007 flat angles C4'-P-C4' energy: -66.876 flat angles P-C4'-P energy: -43.825 tors. eta vs tors. theta energy: -87.121 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1234.912693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.912693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.112693 (E_RNA) where: Base-Base interactions energy: -702.721 where: short stacking energy: -296.215 Base-Backbone interact. energy: 1.294 local terms energy: -333.685456 where: bonds (distance) C4'-P energy: -64.804 bonds (distance) P-C4' energy: -66.522 flat angles C4'-P-C4' energy: -64.468 flat angles P-C4'-P energy: -45.150 tors. eta vs tors. theta energy: -92.741 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1166.544683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.544683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.544683 (E_RNA) where: Base-Base interactions energy: -674.870 where: short stacking energy: -267.634 Base-Backbone interact. energy: -0.306 local terms energy: -293.369103 where: bonds (distance) C4'-P energy: -60.982 bonds (distance) P-C4' energy: -60.798 flat angles C4'-P-C4' energy: -56.533 flat angles P-C4'-P energy: -39.920 tors. eta vs tors. theta energy: -75.136 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1116.304862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.304862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.304862 (E_RNA) where: Base-Base interactions energy: -632.450 where: short stacking energy: -271.110 Base-Backbone interact. energy: -3.908 local terms energy: -281.947478 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -67.669 flat angles P-C4'-P energy: -46.582 tors. eta vs tors. theta energy: -77.801 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1112.541843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.541843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.741843 (E_RNA) where: Base-Base interactions energy: -638.061 where: short stacking energy: -248.299 Base-Backbone interact. energy: -1.468 local terms energy: -273.212702 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -64.530 flat angles P-C4'-P energy: -42.595 tors. eta vs tors. theta energy: -71.470 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1053.779450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.779450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.579450 (E_RNA) where: Base-Base interactions energy: -608.820 where: short stacking energy: -244.145 Base-Backbone interact. energy: -3.153 local terms energy: -245.605891 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -59.600 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -39.358 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -954.695753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.695753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.095753 (E_RNA) where: Base-Base interactions energy: -560.763 where: short stacking energy: -230.594 Base-Backbone interact. energy: -0.422 local terms energy: -200.910526 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -989.832783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.832783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.432783 (E_RNA) where: Base-Base interactions energy: -557.822 where: short stacking energy: -222.300 Base-Backbone interact. energy: -1.029 local terms energy: -236.581986 where: bonds (distance) C4'-P energy: -53.490 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1314.517948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.517948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.917948 (E_RNA) where: Base-Base interactions energy: -792.161 where: short stacking energy: -311.470 Base-Backbone interact. energy: -0.152 local terms energy: -320.605487 where: bonds (distance) C4'-P energy: -56.983 bonds (distance) P-C4' energy: -59.730 flat angles C4'-P-C4' energy: -65.728 flat angles P-C4'-P energy: -44.596 tors. eta vs tors. theta energy: -93.568 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1322.980529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.980529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.580529 (E_RNA) where: Base-Base interactions energy: -786.967 where: short stacking energy: -326.050 Base-Backbone interact. energy: -3.586 local terms energy: -338.027440 where: bonds (distance) C4'-P energy: -52.917 bonds (distance) P-C4' energy: -57.864 flat angles C4'-P-C4' energy: -72.339 flat angles P-C4'-P energy: -55.621 tors. eta vs tors. theta energy: -99.287 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1257.398909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.398909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.198909 (E_RNA) where: Base-Base interactions energy: -751.815 where: short stacking energy: -294.509 Base-Backbone interact. energy: -2.645 local terms energy: -306.739184 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -55.482 flat angles C4'-P-C4' energy: -67.319 flat angles P-C4'-P energy: -48.961 tors. eta vs tors. theta energy: -86.609 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1230.918670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.918670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.118670 (E_RNA) where: Base-Base interactions energy: -709.310 where: short stacking energy: -290.775 Base-Backbone interact. energy: -1.378 local terms energy: -320.430880 where: bonds (distance) C4'-P energy: -61.222 bonds (distance) P-C4' energy: -59.733 flat angles C4'-P-C4' energy: -64.997 flat angles P-C4'-P energy: -46.975 tors. eta vs tors. theta energy: -87.504 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1178.505830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.505830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.505830 (E_RNA) where: Base-Base interactions energy: -688.458 where: short stacking energy: -272.744 Base-Backbone interact. energy: -2.584 local terms energy: -289.464463 where: bonds (distance) C4'-P energy: -50.812 bonds (distance) P-C4' energy: -59.150 flat angles C4'-P-C4' energy: -67.913 flat angles P-C4'-P energy: -40.803 tors. eta vs tors. theta energy: -70.786 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1136.332748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.332748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.732748 (E_RNA) where: Base-Base interactions energy: -655.236 where: short stacking energy: -274.523 Base-Backbone interact. energy: 0.338 local terms energy: -288.834774 where: bonds (distance) C4'-P energy: -59.705 bonds (distance) P-C4' energy: -66.156 flat angles C4'-P-C4' energy: -59.530 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -71.660 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1087.893844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.893844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.893844 (E_RNA) where: Base-Base interactions energy: -619.905 where: short stacking energy: -256.787 Base-Backbone interact. energy: -2.237 local terms energy: -276.752201 where: bonds (distance) C4'-P energy: -54.429 bonds (distance) P-C4' energy: -60.477 flat angles C4'-P-C4' energy: -58.429 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -67.773 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1035.206281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.206281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.606281 (E_RNA) where: Base-Base interactions energy: -592.103 where: short stacking energy: -237.689 Base-Backbone interact. energy: -2.295 local terms energy: -248.208425 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -43.570 tors. eta vs tors. theta energy: -63.008 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -979.960541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.960541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.360541 (E_RNA) where: Base-Base interactions energy: -550.627 where: short stacking energy: -200.290 Base-Backbone interact. energy: 2.859 local terms energy: -239.592785 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -61.531 flat angles C4'-P-C4' energy: -54.676 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -940.675486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.675486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.475486 (E_RNA) where: Base-Base interactions energy: -541.019 where: short stacking energy: -214.498 Base-Backbone interact. energy: 0.999 local terms energy: -204.455882 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1321.725201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.725201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.525201 (E_RNA) where: Base-Base interactions energy: -798.867 where: short stacking energy: -326.884 Base-Backbone interact. energy: -1.696 local terms energy: -324.962595 where: bonds (distance) C4'-P energy: -59.064 bonds (distance) P-C4' energy: -65.736 flat angles C4'-P-C4' energy: -66.430 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -97.717 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1286.674455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.674455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.874455 (E_RNA) where: Base-Base interactions energy: -750.425 where: short stacking energy: -314.409 Base-Backbone interact. energy: -1.104 local terms energy: -335.345356 where: bonds (distance) C4'-P energy: -61.250 bonds (distance) P-C4' energy: -59.334 flat angles C4'-P-C4' energy: -75.198 flat angles P-C4'-P energy: -46.269 tors. eta vs tors. theta energy: -93.294 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1282.553145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.553145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.753145 (E_RNA) where: Base-Base interactions energy: -753.205 where: short stacking energy: -316.550 Base-Backbone interact. energy: -1.017 local terms energy: -328.531045 where: bonds (distance) C4'-P energy: -57.130 bonds (distance) P-C4' energy: -56.854 flat angles C4'-P-C4' energy: -72.862 flat angles P-C4'-P energy: -51.277 tors. eta vs tors. theta energy: -90.408 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1161.129833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.129833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.529833 (E_RNA) where: Base-Base interactions energy: -676.554 where: short stacking energy: -276.851 Base-Backbone interact. energy: 1.343 local terms energy: -293.318509 where: bonds (distance) C4'-P energy: -56.416 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -64.438 flat angles P-C4'-P energy: -51.931 tors. eta vs tors. theta energy: -71.425 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1218.902679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.902679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.902679 (E_RNA) where: Base-Base interactions energy: -721.730 where: short stacking energy: -297.224 Base-Backbone interact. energy: -0.714 local terms energy: -298.458680 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -61.915 flat angles P-C4'-P energy: -44.160 tors. eta vs tors. theta energy: -89.097 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1111.074500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.074500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.074500 (E_RNA) where: Base-Base interactions energy: -623.665 where: short stacking energy: -251.788 Base-Backbone interact. energy: -0.784 local terms energy: -288.624929 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -57.928 flat angles C4'-P-C4' energy: -67.879 flat angles P-C4'-P energy: -51.976 tors. eta vs tors. theta energy: -64.099 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1091.683853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.683853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.683853 (E_RNA) where: Base-Base interactions energy: -623.493 where: short stacking energy: -256.964 Base-Backbone interact. energy: -2.288 local terms energy: -267.902546 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -57.508 flat angles C4'-P-C4' energy: -61.755 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -67.560 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1030.620347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.620347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.020347 (E_RNA) where: Base-Base interactions energy: -594.779 where: short stacking energy: -243.563 Base-Backbone interact. energy: 0.603 local terms energy: -243.843812 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -56.671 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -55.556 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1009.509624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.509624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.909624 (E_RNA) where: Base-Base interactions energy: -584.446 where: short stacking energy: -229.635 Base-Backbone interact. energy: -0.339 local terms energy: -232.124052 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -54.074 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -956.968430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.968430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.768430 (E_RNA) where: Base-Base interactions energy: -545.004 where: short stacking energy: -219.459 Base-Backbone interact. energy: -2.042 local terms energy: -213.722757 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -60.287 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1315.836777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.836777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.836777 (E_RNA) where: Base-Base interactions energy: -800.914 where: short stacking energy: -323.542 Base-Backbone interact. energy: -2.359 local terms energy: -314.564337 where: bonds (distance) C4'-P energy: -52.881 bonds (distance) P-C4' energy: -55.223 flat angles C4'-P-C4' energy: -66.263 flat angles P-C4'-P energy: -51.558 tors. eta vs tors. theta energy: -88.639 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1309.127888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.127888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.327888 (E_RNA) where: Base-Base interactions energy: -779.444 where: short stacking energy: -313.081 Base-Backbone interact. energy: -1.435 local terms energy: -328.449345 where: bonds (distance) C4'-P energy: -58.085 bonds (distance) P-C4' energy: -67.209 flat angles C4'-P-C4' energy: -65.887 flat angles P-C4'-P energy: -43.877 tors. eta vs tors. theta energy: -93.391 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1268.433505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.433505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.633505 (E_RNA) where: Base-Base interactions energy: -749.137 where: short stacking energy: -307.836 Base-Backbone interact. energy: 0.593 local terms energy: -320.089701 where: bonds (distance) C4'-P energy: -59.993 bonds (distance) P-C4' energy: -58.999 flat angles C4'-P-C4' energy: -66.293 flat angles P-C4'-P energy: -45.990 tors. eta vs tors. theta energy: -88.815 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1158.177510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.177510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.177510 (E_RNA) where: Base-Base interactions energy: -671.292 where: short stacking energy: -279.219 Base-Backbone interact. energy: -0.717 local terms energy: -288.168884 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -60.166 flat angles C4'-P-C4' energy: -61.531 flat angles P-C4'-P energy: -45.146 tors. eta vs tors. theta energy: -73.687 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1199.548157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.548157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.148157 (E_RNA) where: Base-Base interactions energy: -706.082 where: short stacking energy: -284.264 Base-Backbone interact. energy: 0.323 local terms energy: -299.388663 where: bonds (distance) C4'-P energy: -52.060 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -61.465 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -89.313 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1121.925360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.925360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.125360 (E_RNA) where: Base-Base interactions energy: -650.995 where: short stacking energy: -274.283 Base-Backbone interact. energy: -1.404 local terms energy: -269.727202 where: bonds (distance) C4'-P energy: -52.498 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -57.108 flat angles P-C4'-P energy: -45.821 tors. eta vs tors. theta energy: -71.401 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1085.826931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.826931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.426931 (E_RNA) where: Base-Base interactions energy: -638.549 where: short stacking energy: -245.121 Base-Backbone interact. energy: 0.551 local terms energy: -262.429250 where: bonds (distance) C4'-P energy: -52.986 bonds (distance) P-C4' energy: -60.465 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -39.871 tors. eta vs tors. theta energy: -60.076 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1050.846857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.846857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.846857 (E_RNA) where: Base-Base interactions energy: -584.303 where: short stacking energy: -249.663 Base-Backbone interact. energy: -1.002 local terms energy: -267.542225 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -66.892 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -67.121 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1014.641092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.641092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.241092 (E_RNA) where: Base-Base interactions energy: -564.605 where: short stacking energy: -218.393 Base-Backbone interact. energy: -0.525 local terms energy: -264.110888 where: bonds (distance) C4'-P energy: -57.848 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -59.548 flat angles P-C4'-P energy: -42.257 tors. eta vs tors. theta energy: -56.288 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -925.300275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.300275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.300275 (E_RNA) where: Base-Base interactions energy: -538.497 where: short stacking energy: -217.182 Base-Backbone interact. energy: -2.798 local terms energy: -186.005077 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1312.885627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.885627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.685627 (E_RNA) where: Base-Base interactions energy: -785.072 where: short stacking energy: -314.060 Base-Backbone interact. energy: -0.770 local terms energy: -330.843331 where: bonds (distance) C4'-P energy: -55.446 bonds (distance) P-C4' energy: -70.590 flat angles C4'-P-C4' energy: -65.087 flat angles P-C4'-P energy: -49.604 tors. eta vs tors. theta energy: -90.116 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1290.118042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.118042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.118042 (E_RNA) where: Base-Base interactions energy: -781.798 where: short stacking energy: -314.392 Base-Backbone interact. energy: -1.172 local terms energy: -309.148290 where: bonds (distance) C4'-P energy: -52.968 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -62.616 flat angles P-C4'-P energy: -46.841 tors. eta vs tors. theta energy: -94.422 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1264.621895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.621895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.021895 (E_RNA) where: Base-Base interactions energy: -742.889 where: short stacking energy: -303.269 Base-Backbone interact. energy: -1.927 local terms energy: -327.206192 where: bonds (distance) C4'-P energy: -55.305 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -68.473 flat angles P-C4'-P energy: -55.067 tors. eta vs tors. theta energy: -94.581 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1220.395661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.395661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.195661 (E_RNA) where: Base-Base interactions energy: -709.317 where: short stacking energy: -287.252 Base-Backbone interact. energy: -4.188 local terms energy: -310.690356 where: bonds (distance) C4'-P energy: -58.088 bonds (distance) P-C4' energy: -56.882 flat angles C4'-P-C4' energy: -66.921 flat angles P-C4'-P energy: -45.672 tors. eta vs tors. theta energy: -83.127 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1165.696217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.696217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.496217 (E_RNA) where: Base-Base interactions energy: -677.161 where: short stacking energy: -286.808 Base-Backbone interact. energy: 0.745 local terms energy: -293.079532 where: bonds (distance) C4'-P energy: -58.797 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -61.908 flat angles P-C4'-P energy: -42.152 tors. eta vs tors. theta energy: -76.280 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1156.450503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.450503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.450503 (E_RNA) where: Base-Base interactions energy: -660.401 where: short stacking energy: -288.515 Base-Backbone interact. energy: -0.588 local terms energy: -297.461078 where: bonds (distance) C4'-P energy: -57.125 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -67.974 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -87.399 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1075.090263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.090263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.490263 (E_RNA) where: Base-Base interactions energy: -641.913 where: short stacking energy: -259.088 Base-Backbone interact. energy: -0.826 local terms energy: -239.751323 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -41.689 tors. eta vs tors. theta energy: -59.867 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1078.755203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.755203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.555203 (E_RNA) where: Base-Base interactions energy: -620.243 where: short stacking energy: -240.403 Base-Backbone interact. energy: -1.255 local terms energy: -261.057350 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -58.363 flat angles P-C4'-P energy: -37.225 tors. eta vs tors. theta energy: -74.672 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -999.397983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.397983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.197983 (E_RNA) where: Base-Base interactions energy: -574.768 where: short stacking energy: -235.272 Base-Backbone interact. energy: -2.011 local terms energy: -244.419400 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -52.533 flat angles C4'-P-C4' energy: -56.228 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -58.587 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -941.390013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.390013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.190013 (E_RNA) where: Base-Base interactions energy: -537.021 where: short stacking energy: -204.345 Base-Backbone interact. energy: 0.308 local terms energy: -208.476948 where: bonds (distance) C4'-P energy: -52.737 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1311.319166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.319166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.719166 (E_RNA) where: Base-Base interactions energy: -771.063 where: short stacking energy: -315.240 Base-Backbone interact. energy: -1.216 local terms energy: -337.440121 where: bonds (distance) C4'-P energy: -56.694 bonds (distance) P-C4' energy: -62.911 flat angles C4'-P-C4' energy: -76.692 flat angles P-C4'-P energy: -49.830 tors. eta vs tors. theta energy: -91.313 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1289.549223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.549223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.749223 (E_RNA) where: Base-Base interactions energy: -755.041 where: short stacking energy: -318.670 Base-Backbone interact. energy: -1.873 local terms energy: -332.834365 where: bonds (distance) C4'-P energy: -59.436 bonds (distance) P-C4' energy: -62.567 flat angles C4'-P-C4' energy: -72.357 flat angles P-C4'-P energy: -47.074 tors. eta vs tors. theta energy: -91.401 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1277.994579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.994579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.194579 (E_RNA) where: Base-Base interactions energy: -755.128 where: short stacking energy: -301.644 Base-Backbone interact. energy: -1.973 local terms energy: -321.093694 where: bonds (distance) C4'-P energy: -60.294 bonds (distance) P-C4' energy: -57.954 flat angles C4'-P-C4' energy: -63.539 flat angles P-C4'-P energy: -50.018 tors. eta vs tors. theta energy: -89.289 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1222.030932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.030932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.230932 (E_RNA) where: Base-Base interactions energy: -710.852 where: short stacking energy: -304.815 Base-Backbone interact. energy: -2.365 local terms energy: -309.013805 where: bonds (distance) C4'-P energy: -59.641 bonds (distance) P-C4' energy: -51.240 flat angles C4'-P-C4' energy: -63.992 flat angles P-C4'-P energy: -49.868 tors. eta vs tors. theta energy: -84.273 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1181.663762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.663762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.463762 (E_RNA) where: Base-Base interactions energy: -679.128 where: short stacking energy: -274.173 Base-Backbone interact. energy: -4.870 local terms energy: -301.465322 where: bonds (distance) C4'-P energy: -58.213 bonds (distance) P-C4' energy: -59.728 flat angles C4'-P-C4' energy: -62.467 flat angles P-C4'-P energy: -47.024 tors. eta vs tors. theta energy: -74.032 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1167.413209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.413209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.413209 (E_RNA) where: Base-Base interactions energy: -669.775 where: short stacking energy: -287.990 Base-Backbone interact. energy: -0.281 local terms energy: -299.357081 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -66.288 flat angles P-C4'-P energy: -45.043 tors. eta vs tors. theta energy: -85.675 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1068.459930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.459930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.259930 (E_RNA) where: Base-Base interactions energy: -597.823 where: short stacking energy: -248.564 Base-Backbone interact. energy: -0.177 local terms energy: -274.259635 where: bonds (distance) C4'-P energy: -54.316 bonds (distance) P-C4' energy: -56.258 flat angles C4'-P-C4' energy: -62.040 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -63.858 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1072.510334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.510334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.710334 (E_RNA) where: Base-Base interactions energy: -603.163 where: short stacking energy: -244.158 Base-Backbone interact. energy: -0.502 local terms energy: -278.044682 where: bonds (distance) C4'-P energy: -58.378 bonds (distance) P-C4' energy: -56.590 flat angles C4'-P-C4' energy: -62.022 flat angles P-C4'-P energy: -42.907 tors. eta vs tors. theta energy: -58.147 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -964.983691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.983691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.183691 (E_RNA) where: Base-Base interactions energy: -528.910 where: short stacking energy: -213.552 Base-Backbone interact. energy: -0.749 local terms energy: -244.524832 where: bonds (distance) C4'-P energy: -56.222 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -999.247267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.247267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.447267 (E_RNA) where: Base-Base interactions energy: -562.682 where: short stacking energy: -235.833 Base-Backbone interact. energy: -2.535 local terms energy: -243.231093 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -53.270 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -57.869 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1314.657735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.657735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.457735 (E_RNA) where: Base-Base interactions energy: -800.555 where: short stacking energy: -312.622 Base-Backbone interact. energy: -0.883 local terms energy: -317.019918 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -62.576 flat angles C4'-P-C4' energy: -67.045 flat angles P-C4'-P energy: -45.395 tors. eta vs tors. theta energy: -86.620 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1285.858072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.858072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.658072 (E_RNA) where: Base-Base interactions energy: -760.347 where: short stacking energy: -321.561 Base-Backbone interact. energy: -1.118 local terms energy: -328.192203 where: bonds (distance) C4'-P energy: -64.863 bonds (distance) P-C4' energy: -56.109 flat angles C4'-P-C4' energy: -65.368 flat angles P-C4'-P energy: -51.814 tors. eta vs tors. theta energy: -90.038 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1259.463608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.463608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.663608 (E_RNA) where: Base-Base interactions energy: -730.719 where: short stacking energy: -304.466 Base-Backbone interact. energy: -2.648 local terms energy: -326.296247 where: bonds (distance) C4'-P energy: -53.319 bonds (distance) P-C4' energy: -66.376 flat angles C4'-P-C4' energy: -69.751 flat angles P-C4'-P energy: -42.377 tors. eta vs tors. theta energy: -94.474 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1230.571487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.571487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.171487 (E_RNA) where: Base-Base interactions energy: -734.625 where: short stacking energy: -293.185 Base-Backbone interact. energy: -1.563 local terms energy: -299.984215 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -64.856 flat angles C4'-P-C4' energy: -61.994 flat angles P-C4'-P energy: -45.852 tors. eta vs tors. theta energy: -84.919 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1206.254599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.254599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.454599 (E_RNA) where: Base-Base interactions energy: -701.044 where: short stacking energy: -290.707 Base-Backbone interact. energy: -1.272 local terms energy: -304.137970 where: bonds (distance) C4'-P energy: -54.061 bonds (distance) P-C4' energy: -51.683 flat angles C4'-P-C4' energy: -62.301 flat angles P-C4'-P energy: -44.634 tors. eta vs tors. theta energy: -91.460 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1184.088911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.088911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.888911 (E_RNA) where: Base-Base interactions energy: -695.038 where: short stacking energy: -298.079 Base-Backbone interact. energy: 0.246 local terms energy: -293.096956 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -63.849 flat angles P-C4'-P energy: -42.735 tors. eta vs tors. theta energy: -87.438 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1089.623534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.623534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.423534 (E_RNA) where: Base-Base interactions energy: -625.671 where: short stacking energy: -270.403 Base-Backbone interact. energy: 1.576 local terms energy: -269.329319 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -50.142 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -77.961 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1047.146592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.146592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.946592 (E_RNA) where: Base-Base interactions energy: -597.067 where: short stacking energy: -238.231 Base-Backbone interact. energy: -0.480 local terms energy: -253.399117 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -50.207 flat angles C4'-P-C4' energy: -59.667 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -60.451 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -954.718600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.718600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.718600 (E_RNA) where: Base-Base interactions energy: -541.414 where: short stacking energy: -200.892 Base-Backbone interact. energy: 0.821 local terms energy: -216.125055 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -51.852 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1002.563019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.563019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.563019 (E_RNA) where: Base-Base interactions energy: -566.440 where: short stacking energy: -235.756 Base-Backbone interact. energy: -3.093 local terms energy: -244.029309 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -56.665 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -61.188 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1311.076732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.076732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.476732 (E_RNA) where: Base-Base interactions energy: -777.033 where: short stacking energy: -315.412 Base-Backbone interact. energy: -1.295 local terms energy: -340.148059 where: bonds (distance) C4'-P energy: -55.091 bonds (distance) P-C4' energy: -63.173 flat angles C4'-P-C4' energy: -77.325 flat angles P-C4'-P energy: -47.441 tors. eta vs tors. theta energy: -97.118 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1294.723321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.723321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.123321 (E_RNA) where: Base-Base interactions energy: -764.378 where: short stacking energy: -327.545 Base-Backbone interact. energy: -2.160 local terms energy: -326.584950 where: bonds (distance) C4'-P energy: -58.701 bonds (distance) P-C4' energy: -62.129 flat angles C4'-P-C4' energy: -62.954 flat angles P-C4'-P energy: -46.285 tors. eta vs tors. theta energy: -96.515 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1260.712488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.712488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.312488 (E_RNA) where: Base-Base interactions energy: -764.290 where: short stacking energy: -311.865 Base-Backbone interact. energy: 0.937 local terms energy: -302.959781 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -59.642 flat angles P-C4'-P energy: -49.797 tors. eta vs tors. theta energy: -92.645 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1229.470621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.470621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.670621 (E_RNA) where: Base-Base interactions energy: -725.726 where: short stacking energy: -295.953 Base-Backbone interact. energy: 0.968 local terms energy: -313.913002 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -64.248 flat angles C4'-P-C4' energy: -66.536 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -89.752 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1188.890125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.890125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.890125 (E_RNA) where: Base-Base interactions energy: -675.698 where: short stacking energy: -270.746 Base-Backbone interact. energy: -1.059 local terms energy: -314.133011 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -69.272 flat angles C4'-P-C4' energy: -60.895 flat angles P-C4'-P energy: -42.818 tors. eta vs tors. theta energy: -89.391 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1167.208591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.208591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.408591 (E_RNA) where: Base-Base interactions energy: -692.268 where: short stacking energy: -298.682 Base-Backbone interact. energy: -1.615 local terms energy: -273.524672 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -57.164 flat angles C4'-P-C4' energy: -57.531 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -87.426 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1093.346147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.346147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.546147 (E_RNA) where: Base-Base interactions energy: -626.939 where: short stacking energy: -255.437 Base-Backbone interact. energy: 0.472 local terms energy: -267.079365 where: bonds (distance) C4'-P energy: -55.672 bonds (distance) P-C4' energy: -53.987 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -64.873 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1019.135358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.135358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.135358 (E_RNA) where: Base-Base interactions energy: -584.180 where: short stacking energy: -221.564 Base-Backbone interact. energy: 0.856 local terms energy: -246.811877 where: bonds (distance) C4'-P energy: -57.754 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -62.346 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1016.828488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.828488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.028488 (E_RNA) where: Base-Base interactions energy: -576.297 where: short stacking energy: -232.009 Base-Backbone interact. energy: -1.674 local terms energy: -248.057964 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -59.826 flat angles C4'-P-C4' energy: -58.044 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -61.007 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -931.330174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.330174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.530174 (E_RNA) where: Base-Base interactions energy: -521.015 where: short stacking energy: -215.482 Base-Backbone interact. energy: -1.032 local terms energy: -218.483058 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -59.435 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1327.916089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.916089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.516089 (E_RNA) where: Base-Base interactions energy: -790.732 where: short stacking energy: -313.546 Base-Backbone interact. energy: -2.855 local terms energy: -339.929407 where: bonds (distance) C4'-P energy: -56.120 bonds (distance) P-C4' energy: -65.532 flat angles C4'-P-C4' energy: -69.357 flat angles P-C4'-P energy: -53.058 tors. eta vs tors. theta energy: -95.863 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1307.181300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.181300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.981300 (E_RNA) where: Base-Base interactions energy: -785.747 where: short stacking energy: -327.365 Base-Backbone interact. energy: -0.682 local terms energy: -324.552658 where: bonds (distance) C4'-P energy: -54.704 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -75.129 flat angles P-C4'-P energy: -43.794 tors. eta vs tors. theta energy: -98.923 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1258.185714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.185714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.785714 (E_RNA) where: Base-Base interactions energy: -758.951 where: short stacking energy: -302.231 Base-Backbone interact. energy: 1.227 local terms energy: -306.062359 where: bonds (distance) C4'-P energy: -55.702 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -63.169 flat angles P-C4'-P energy: -46.308 tors. eta vs tors. theta energy: -88.816 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1226.373787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.373787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.773787 (E_RNA) where: Base-Base interactions energy: -707.373 where: short stacking energy: -300.605 Base-Backbone interact. energy: -1.456 local terms energy: -315.944341 where: bonds (distance) C4'-P energy: -66.334 bonds (distance) P-C4' energy: -58.006 flat angles C4'-P-C4' energy: -65.743 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -87.902 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1182.515187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.515187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.315187 (E_RNA) where: Base-Base interactions energy: -683.523 where: short stacking energy: -272.157 Base-Backbone interact. energy: -2.058 local terms energy: -300.734398 where: bonds (distance) C4'-P energy: -55.845 bonds (distance) P-C4' energy: -64.999 flat angles C4'-P-C4' energy: -59.132 flat angles P-C4'-P energy: -44.318 tors. eta vs tors. theta energy: -76.440 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1130.560021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.560021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.760021 (E_RNA) where: Base-Base interactions energy: -658.308 where: short stacking energy: -274.625 Base-Backbone interact. energy: -0.232 local terms energy: -272.219542 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -54.769 flat angles C4'-P-C4' energy: -63.429 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -75.548 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1074.251951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.251951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.251951 (E_RNA) where: Base-Base interactions energy: -614.946 where: short stacking energy: -250.588 Base-Backbone interact. energy: -1.681 local terms energy: -259.624985 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -55.979 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -45.810 tors. eta vs tors. theta energy: -59.310 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1018.777077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.777077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.377077 (E_RNA) where: Base-Base interactions energy: -596.170 where: short stacking energy: -246.652 Base-Backbone interact. energy: -1.539 local terms energy: -235.667665 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -67.082 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1009.446361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.446361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.046361 (E_RNA) where: Base-Base interactions energy: -574.066 where: short stacking energy: -238.913 Base-Backbone interact. energy: 4.106 local terms energy: -245.085880 where: bonds (distance) C4'-P energy: -45.893 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -60.358 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -953.284397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.284397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.484397 (E_RNA) where: Base-Base interactions energy: -533.036 where: short stacking energy: -205.099 Base-Backbone interact. energy: -0.693 local terms energy: -219.755519 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1319.328583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.328583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.328583 (E_RNA) where: Base-Base interactions energy: -785.083 where: short stacking energy: -311.221 Base-Backbone interact. energy: -1.475 local terms energy: -334.770119 where: bonds (distance) C4'-P energy: -63.761 bonds (distance) P-C4' energy: -61.870 flat angles C4'-P-C4' energy: -71.352 flat angles P-C4'-P energy: -42.192 tors. eta vs tors. theta energy: -95.595 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1279.886799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.886799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.686799 (E_RNA) where: Base-Base interactions energy: -771.789 where: short stacking energy: -318.802 Base-Backbone interact. energy: -1.485 local terms energy: -310.412435 where: bonds (distance) C4'-P energy: -53.235 bonds (distance) P-C4' energy: -51.412 flat angles C4'-P-C4' energy: -61.268 flat angles P-C4'-P energy: -50.216 tors. eta vs tors. theta energy: -94.282 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1259.141257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.141257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.941257 (E_RNA) where: Base-Base interactions energy: -752.620 where: short stacking energy: -299.155 Base-Backbone interact. energy: -0.193 local terms energy: -310.128662 where: bonds (distance) C4'-P energy: -58.443 bonds (distance) P-C4' energy: -61.630 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -48.311 tors. eta vs tors. theta energy: -89.357 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1235.716428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.716428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.116428 (E_RNA) where: Base-Base interactions energy: -729.556 where: short stacking energy: -301.241 Base-Backbone interact. energy: -1.148 local terms energy: -312.412492 where: bonds (distance) C4'-P energy: -54.977 bonds (distance) P-C4' energy: -64.070 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -47.729 tors. eta vs tors. theta energy: -91.401 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1174.125573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.125573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.525573 (E_RNA) where: Base-Base interactions energy: -691.575 where: short stacking energy: -279.051 Base-Backbone interact. energy: -2.122 local terms energy: -278.828534 where: bonds (distance) C4'-P energy: -55.115 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -63.495 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -80.536 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1186.457036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.457036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.857036 (E_RNA) where: Base-Base interactions energy: -675.884 where: short stacking energy: -275.901 Base-Backbone interact. energy: 0.268 local terms energy: -318.240869 where: bonds (distance) C4'-P energy: -63.062 bonds (distance) P-C4' energy: -62.031 flat angles C4'-P-C4' energy: -71.238 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -83.607 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1064.700370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.700370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.500370 (E_RNA) where: Base-Base interactions energy: -605.959 where: short stacking energy: -257.921 Base-Backbone interact. energy: 0.401 local terms energy: -262.942395 where: bonds (distance) C4'-P energy: -53.834 bonds (distance) P-C4' energy: -56.018 flat angles C4'-P-C4' energy: -58.207 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -60.179 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1009.328106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.328106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.328106 (E_RNA) where: Base-Base interactions energy: -588.265 where: short stacking energy: -229.848 Base-Backbone interact. energy: -1.090 local terms energy: -230.972929 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -59.920 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -964.974417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.974417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.974417 (E_RNA) where: Base-Base interactions energy: -533.516 where: short stacking energy: -211.748 Base-Backbone interact. energy: -2.705 local terms energy: -230.752870 where: bonds (distance) C4'-P energy: -48.787 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -59.088 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -914.312518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.312518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.112518 (E_RNA) where: Base-Base interactions energy: -517.093 where: short stacking energy: -187.344 Base-Backbone interact. energy: -0.701 local terms energy: -200.318572 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1322.242894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.242894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.242894 (E_RNA) where: Base-Base interactions energy: -779.763 where: short stacking energy: -324.713 Base-Backbone interact. energy: -3.385 local terms energy: -341.094564 where: bonds (distance) C4'-P energy: -56.237 bonds (distance) P-C4' energy: -60.871 flat angles C4'-P-C4' energy: -75.673 flat angles P-C4'-P energy: -52.037 tors. eta vs tors. theta energy: -96.276 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1290.291757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.291757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.491757 (E_RNA) where: Base-Base interactions energy: -763.144 where: short stacking energy: -325.456 Base-Backbone interact. energy: -1.339 local terms energy: -326.008710 where: bonds (distance) C4'-P energy: -59.857 bonds (distance) P-C4' energy: -61.571 flat angles C4'-P-C4' energy: -66.683 flat angles P-C4'-P energy: -43.775 tors. eta vs tors. theta energy: -94.123 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1275.877395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.877395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.677395 (E_RNA) where: Base-Base interactions energy: -752.947 where: short stacking energy: -304.412 Base-Backbone interact. energy: -1.899 local terms energy: -324.831480 where: bonds (distance) C4'-P energy: -58.211 bonds (distance) P-C4' energy: -58.654 flat angles C4'-P-C4' energy: -72.983 flat angles P-C4'-P energy: -47.388 tors. eta vs tors. theta energy: -87.595 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1221.029566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.029566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.029566 (E_RNA) where: Base-Base interactions energy: -722.992 where: short stacking energy: -287.159 Base-Backbone interact. energy: -1.427 local terms energy: -298.610402 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -59.883 flat angles P-C4'-P energy: -41.505 tors. eta vs tors. theta energy: -88.164 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1192.586948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.586948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.786948 (E_RNA) where: Base-Base interactions energy: -691.340 where: short stacking energy: -276.493 Base-Backbone interact. energy: -0.829 local terms energy: -300.617125 where: bonds (distance) C4'-P energy: -54.755 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -64.829 flat angles P-C4'-P energy: -46.121 tors. eta vs tors. theta energy: -83.581 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1191.563903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.563903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.763903 (E_RNA) where: Base-Base interactions energy: -710.294 where: short stacking energy: -287.783 Base-Backbone interact. energy: 3.861 local terms energy: -285.330648 where: bonds (distance) C4'-P energy: -54.431 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -83.005 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1054.653934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.653934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.053934 (E_RNA) where: Base-Base interactions energy: -589.096 where: short stacking energy: -239.427 Base-Backbone interact. energy: -0.247 local terms energy: -263.710797 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -55.902 flat angles C4'-P-C4' energy: -66.019 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -54.102 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1033.788237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.788237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.588237 (E_RNA) where: Base-Base interactions energy: -572.870 where: short stacking energy: -225.043 Base-Backbone interact. energy: 5.122 local terms energy: -269.839659 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -57.948 flat angles C4'-P-C4' energy: -62.720 flat angles P-C4'-P energy: -42.446 tors. eta vs tors. theta energy: -57.815 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -976.042037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.042037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.242037 (E_RNA) where: Base-Base interactions energy: -547.067 where: short stacking energy: -230.676 Base-Backbone interact. energy: 2.058 local terms energy: -249.232921 where: bonds (distance) C4'-P energy: -55.926 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -55.628 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -884.588797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.588797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.188797 (E_RNA) where: Base-Base interactions energy: -509.029 where: short stacking energy: -193.088 Base-Backbone interact. energy: -3.168 local terms energy: -195.991949 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -32.503 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1329.811154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.811154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.011154 (E_RNA) where: Base-Base interactions energy: -790.416 where: short stacking energy: -323.042 Base-Backbone interact. energy: -1.826 local terms energy: -337.769371 where: bonds (distance) C4'-P energy: -62.572 bonds (distance) P-C4' energy: -58.694 flat angles C4'-P-C4' energy: -71.301 flat angles P-C4'-P energy: -52.811 tors. eta vs tors. theta energy: -92.391 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1280.588648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.588648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.588648 (E_RNA) where: Base-Base interactions energy: -754.090 where: short stacking energy: -294.924 Base-Backbone interact. energy: -1.380 local terms energy: -327.118244 where: bonds (distance) C4'-P energy: -64.194 bonds (distance) P-C4' energy: -56.783 flat angles C4'-P-C4' energy: -64.760 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: -97.749 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1275.396560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.396560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.596560 (E_RNA) where: Base-Base interactions energy: -749.706 where: short stacking energy: -301.261 Base-Backbone interact. energy: -0.699 local terms energy: -325.190639 where: bonds (distance) C4'-P energy: -60.378 bonds (distance) P-C4' energy: -64.226 flat angles C4'-P-C4' energy: -70.121 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -93.597 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1208.173350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.173350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.173350 (E_RNA) where: Base-Base interactions energy: -712.151 where: short stacking energy: -288.449 Base-Backbone interact. energy: -1.988 local terms energy: -296.034449 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -64.027 flat angles P-C4'-P energy: -46.676 tors. eta vs tors. theta energy: -87.355 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1160.375984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.375984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.175984 (E_RNA) where: Base-Base interactions energy: -667.515 where: short stacking energy: -275.019 Base-Backbone interact. energy: -0.654 local terms energy: -296.007291 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -59.117 flat angles C4'-P-C4' energy: -63.880 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -84.830 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1181.046128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.046128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.246128 (E_RNA) where: Base-Base interactions energy: -692.176 where: short stacking energy: -286.769 Base-Backbone interact. energy: 1.788 local terms energy: -290.858138 where: bonds (distance) C4'-P energy: -52.917 bonds (distance) P-C4' energy: -59.413 flat angles C4'-P-C4' energy: -58.220 flat angles P-C4'-P energy: -46.616 tors. eta vs tors. theta energy: -73.692 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1097.383872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.383872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.783872 (E_RNA) where: Base-Base interactions energy: -632.966 where: short stacking energy: -260.539 Base-Backbone interact. energy: -0.259 local terms energy: -271.558630 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -57.050 flat angles C4'-P-C4' energy: -61.978 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -73.922 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1033.129293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.129293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.129293 (E_RNA) where: Base-Base interactions energy: -579.051 where: short stacking energy: -243.501 Base-Backbone interact. energy: -1.001 local terms energy: -264.076748 where: bonds (distance) C4'-P energy: -53.781 bonds (distance) P-C4' energy: -57.188 flat angles C4'-P-C4' energy: -60.616 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -55.642 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1037.772426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.772426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.972426 (E_RNA) where: Base-Base interactions energy: -588.177 where: short stacking energy: -236.923 Base-Backbone interact. energy: 3.635 local terms energy: -262.430354 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -54.198 flat angles C4'-P-C4' energy: -65.665 flat angles P-C4'-P energy: -41.172 tors. eta vs tors. theta energy: -61.759 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -947.165366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.165366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.765366 (E_RNA) where: Base-Base interactions energy: -524.876 where: short stacking energy: -197.951 Base-Backbone interact. energy: -0.588 local terms energy: -227.301045 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -55.845 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -43.317 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1323.662712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.662712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.862712 (E_RNA) where: Base-Base interactions energy: -788.054 where: short stacking energy: -309.194 Base-Backbone interact. energy: -0.966 local terms energy: -334.842050 where: bonds (distance) C4'-P energy: -65.760 bonds (distance) P-C4' energy: -62.120 flat angles C4'-P-C4' energy: -67.523 flat angles P-C4'-P energy: -49.438 tors. eta vs tors. theta energy: -90.000 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1299.379775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.379775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.179775 (E_RNA) where: Base-Base interactions energy: -785.777 where: short stacking energy: -311.792 Base-Backbone interact. energy: -0.615 local terms energy: -316.787850 where: bonds (distance) C4'-P energy: -56.297 bonds (distance) P-C4' energy: -59.261 flat angles C4'-P-C4' energy: -66.383 flat angles P-C4'-P energy: -47.456 tors. eta vs tors. theta energy: -87.392 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1283.890528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.890528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.890528 (E_RNA) where: Base-Base interactions energy: -752.222 where: short stacking energy: -306.594 Base-Backbone interact. energy: -1.397 local terms energy: -332.271621 where: bonds (distance) C4'-P energy: -62.004 bonds (distance) P-C4' energy: -59.101 flat angles C4'-P-C4' energy: -69.620 flat angles P-C4'-P energy: -45.770 tors. eta vs tors. theta energy: -95.777 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1202.558993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.558993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.958993 (E_RNA) where: Base-Base interactions energy: -711.364 where: short stacking energy: -284.928 Base-Backbone interact. energy: -4.340 local terms energy: -294.255254 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -67.084 flat angles P-C4'-P energy: -42.500 tors. eta vs tors. theta energy: -79.636 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1176.034539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.034539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.234539 (E_RNA) where: Base-Base interactions energy: -678.498 where: short stacking energy: -289.863 Base-Backbone interact. energy: -0.449 local terms energy: -297.287703 where: bonds (distance) C4'-P energy: -61.884 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -59.419 flat angles P-C4'-P energy: -46.162 tors. eta vs tors. theta energy: -80.093 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1146.219072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.219072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.819072 (E_RNA) where: Base-Base interactions energy: -664.755 where: short stacking energy: -277.926 Base-Backbone interact. energy: -2.142 local terms energy: -284.921839 where: bonds (distance) C4'-P energy: -59.891 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -45.655 tors. eta vs tors. theta energy: -68.924 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1092.226057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.226057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.626057 (E_RNA) where: Base-Base interactions energy: -630.725 where: short stacking energy: -254.306 Base-Backbone interact. energy: -0.582 local terms energy: -268.318919 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -60.281 flat angles P-C4'-P energy: -39.859 tors. eta vs tors. theta energy: -67.242 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1012.647280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.647280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.047280 (E_RNA) where: Base-Base interactions energy: -568.303 where: short stacking energy: -215.473 Base-Backbone interact. energy: -0.155 local terms energy: -242.588577 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -60.180 flat angles P-C4'-P energy: -44.106 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -996.401164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.401164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.801164 (E_RNA) where: Base-Base interactions energy: -546.287 where: short stacking energy: -224.024 Base-Backbone interact. energy: -1.363 local terms energy: -265.150688 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -61.358 flat angles C4'-P-C4' energy: -57.941 flat angles P-C4'-P energy: -39.736 tors. eta vs tors. theta energy: -52.920 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -977.546214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.546214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.346214 (E_RNA) where: Base-Base interactions energy: -579.768 where: short stacking energy: -222.618 Base-Backbone interact. energy: -0.039 local terms energy: -201.539750 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1298.481798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.481798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.881798 (E_RNA) where: Base-Base interactions energy: -769.416 where: short stacking energy: -311.862 Base-Backbone interact. energy: -1.619 local terms energy: -325.847496 where: bonds (distance) C4'-P energy: -59.035 bonds (distance) P-C4' energy: -72.950 flat angles C4'-P-C4' energy: -57.656 flat angles P-C4'-P energy: -44.330 tors. eta vs tors. theta energy: -91.877 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1286.399241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.399241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.199241 (E_RNA) where: Base-Base interactions energy: -785.653 where: short stacking energy: -311.764 Base-Backbone interact. energy: -0.993 local terms energy: -312.553355 where: bonds (distance) C4'-P energy: -51.828 bonds (distance) P-C4' energy: -57.566 flat angles C4'-P-C4' energy: -66.787 flat angles P-C4'-P energy: -49.902 tors. eta vs tors. theta energy: -86.471 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1271.207201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.207201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.207201 (E_RNA) where: Base-Base interactions energy: -747.181 where: short stacking energy: -310.423 Base-Backbone interact. energy: -0.670 local terms energy: -325.356591 where: bonds (distance) C4'-P energy: -57.598 bonds (distance) P-C4' energy: -52.404 flat angles C4'-P-C4' energy: -74.665 flat angles P-C4'-P energy: -49.385 tors. eta vs tors. theta energy: -91.304 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1203.706819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.706819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.906819 (E_RNA) where: Base-Base interactions energy: -702.681 where: short stacking energy: -277.472 Base-Backbone interact. energy: -3.327 local terms energy: -297.898477 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -64.721 flat angles P-C4'-P energy: -44.433 tors. eta vs tors. theta energy: -89.306 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1168.261449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.261449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.261449 (E_RNA) where: Base-Base interactions energy: -691.081 where: short stacking energy: -271.543 Base-Backbone interact. energy: -1.212 local terms energy: -277.968505 where: bonds (distance) C4'-P energy: -51.160 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -59.783 flat angles P-C4'-P energy: -47.172 tors. eta vs tors. theta energy: -73.134 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1177.626545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.626545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.426545 (E_RNA) where: Base-Base interactions energy: -680.997 where: short stacking energy: -290.803 Base-Backbone interact. energy: 1.116 local terms energy: -301.545363 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -61.128 flat angles C4'-P-C4' energy: -68.508 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -83.134 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1075.216750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.216750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.216750 (E_RNA) where: Base-Base interactions energy: -605.699 where: short stacking energy: -229.038 Base-Backbone interact. energy: 1.565 local terms energy: -273.083254 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -58.724 flat angles P-C4'-P energy: -39.005 tors. eta vs tors. theta energy: -68.907 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1022.826602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.826602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.226602 (E_RNA) where: Base-Base interactions energy: -566.173 where: short stacking energy: -217.543 Base-Backbone interact. energy: -2.466 local terms energy: -252.587720 where: bonds (distance) C4'-P energy: -51.674 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -57.701 flat angles P-C4'-P energy: -44.155 tors. eta vs tors. theta energy: -54.155 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1008.379963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.379963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.379963 (E_RNA) where: Base-Base interactions energy: -559.913 where: short stacking energy: -213.106 Base-Backbone interact. energy: 2.294 local terms energy: -252.761903 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -62.316 flat angles C4'-P-C4' energy: -60.673 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -976.298727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.298727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.898727 (E_RNA) where: Base-Base interactions energy: -535.630 where: short stacking energy: -219.652 Base-Backbone interact. energy: -0.644 local terms energy: -245.624305 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -59.286 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -54.983 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1325.635450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.635450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.435450 (E_RNA) where: Base-Base interactions energy: -801.835 where: short stacking energy: -314.585 Base-Backbone interact. energy: -1.468 local terms energy: -326.132785 where: bonds (distance) C4'-P energy: -55.335 bonds (distance) P-C4' energy: -60.544 flat angles C4'-P-C4' energy: -69.753 flat angles P-C4'-P energy: -47.754 tors. eta vs tors. theta energy: -92.746 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1296.911348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.911348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.111348 (E_RNA) where: Base-Base interactions energy: -772.387 where: short stacking energy: -321.635 Base-Backbone interact. energy: -0.988 local terms energy: -323.736344 where: bonds (distance) C4'-P energy: -56.847 bonds (distance) P-C4' energy: -54.772 flat angles C4'-P-C4' energy: -72.560 flat angles P-C4'-P energy: -45.492 tors. eta vs tors. theta energy: -94.066 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1263.561188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.561188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.561188 (E_RNA) where: Base-Base interactions energy: -751.832 where: short stacking energy: -290.815 Base-Backbone interact. energy: -0.985 local terms energy: -312.744518 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -52.869 flat angles C4'-P-C4' energy: -66.490 flat angles P-C4'-P energy: -43.386 tors. eta vs tors. theta energy: -90.272 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1227.863187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.863187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.863187 (E_RNA) where: Base-Base interactions energy: -719.982 where: short stacking energy: -280.376 Base-Backbone interact. energy: 0.251 local terms energy: -310.132250 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -56.997 flat angles C4'-P-C4' energy: -71.534 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -88.843 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1222.080374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.080374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.080374 (E_RNA) where: Base-Base interactions energy: -715.317 where: short stacking energy: -297.503 Base-Backbone interact. energy: 2.589 local terms energy: -311.352429 where: bonds (distance) C4'-P energy: -56.482 bonds (distance) P-C4' energy: -59.539 flat angles C4'-P-C4' energy: -70.707 flat angles P-C4'-P energy: -40.774 tors. eta vs tors. theta energy: -83.850 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1163.901220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.901220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.901220 (E_RNA) where: Base-Base interactions energy: -689.751 where: short stacking energy: -294.866 Base-Backbone interact. energy: -3.498 local terms energy: -281.652334 where: bonds (distance) C4'-P energy: -52.263 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -54.731 flat angles P-C4'-P energy: -46.939 tors. eta vs tors. theta energy: -77.928 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1071.358961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.358961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.958961 (E_RNA) where: Base-Base interactions energy: -597.989 where: short stacking energy: -244.838 Base-Backbone interact. energy: 1.609 local terms energy: -280.578843 where: bonds (distance) C4'-P energy: -54.601 bonds (distance) P-C4' energy: -56.885 flat angles C4'-P-C4' energy: -66.560 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -64.929 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1034.787173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.787173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.787173 (E_RNA) where: Base-Base interactions energy: -589.992 where: short stacking energy: -237.453 Base-Backbone interact. energy: -0.714 local terms energy: -246.081339 where: bonds (distance) C4'-P energy: -55.857 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -58.111 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1011.915649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.915649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.315649 (E_RNA) where: Base-Base interactions energy: -567.958 where: short stacking energy: -223.458 Base-Backbone interact. energy: -0.582 local terms energy: -250.775771 where: bonds (distance) C4'-P energy: -57.307 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -54.173 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -941.150090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.150090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.150090 (E_RNA) where: Base-Base interactions energy: -516.954 where: short stacking energy: -216.755 Base-Backbone interact. energy: 0.105 local terms energy: -235.300750 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -42.828 tors. eta vs tors. theta energy: -52.842 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1333.076239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.076239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.276239 (E_RNA) where: Base-Base interactions energy: -803.797 where: short stacking energy: -311.825 Base-Backbone interact. energy: -1.048 local terms energy: -328.431424 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -55.535 flat angles C4'-P-C4' energy: -70.270 flat angles P-C4'-P energy: -54.567 tors. eta vs tors. theta energy: -95.373 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1296.747416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.747416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.747416 (E_RNA) where: Base-Base interactions energy: -787.920 where: short stacking energy: -338.853 Base-Backbone interact. energy: 1.290 local terms energy: -312.117280 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -59.285 flat angles C4'-P-C4' energy: -65.977 flat angles P-C4'-P energy: -47.528 tors. eta vs tors. theta energy: -89.659 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1269.921443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.921443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.321443 (E_RNA) where: Base-Base interactions energy: -736.684 where: short stacking energy: -309.501 Base-Backbone interact. energy: 2.049 local terms energy: -333.685517 where: bonds (distance) C4'-P energy: -59.529 bonds (distance) P-C4' energy: -66.479 flat angles C4'-P-C4' energy: -70.241 flat angles P-C4'-P energy: -48.460 tors. eta vs tors. theta energy: -88.976 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1237.761455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.761455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.761455 (E_RNA) where: Base-Base interactions energy: -726.179 where: short stacking energy: -302.375 Base-Backbone interact. energy: -1.623 local terms energy: -311.958963 where: bonds (distance) C4'-P energy: -52.280 bonds (distance) P-C4' energy: -59.283 flat angles C4'-P-C4' energy: -67.005 flat angles P-C4'-P energy: -47.513 tors. eta vs tors. theta energy: -85.878 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1207.688073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.688073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.688073 (E_RNA) where: Base-Base interactions energy: -686.301 where: short stacking energy: -288.471 Base-Backbone interact. energy: -1.577 local terms energy: -321.810065 where: bonds (distance) C4'-P energy: -62.623 bonds (distance) P-C4' energy: -65.613 flat angles C4'-P-C4' energy: -68.507 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -87.031 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1127.816287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.816287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.616287 (E_RNA) where: Base-Base interactions energy: -649.317 where: short stacking energy: -266.896 Base-Backbone interact. energy: -0.095 local terms energy: -282.203892 where: bonds (distance) C4'-P energy: -55.037 bonds (distance) P-C4' energy: -53.727 flat angles C4'-P-C4' energy: -59.392 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -83.968 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1078.539682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.539682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.739682 (E_RNA) where: Base-Base interactions energy: -628.060 where: short stacking energy: -262.153 Base-Backbone interact. energy: -0.622 local terms energy: -250.057052 where: bonds (distance) C4'-P energy: -49.771 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -70.780 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1003.763751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.763751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.763751 (E_RNA) where: Base-Base interactions energy: -567.369 where: short stacking energy: -237.437 Base-Backbone interact. energy: -1.254 local terms energy: -237.141133 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -46.688 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -991.134332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.134332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.334332 (E_RNA) where: Base-Base interactions energy: -563.908 where: short stacking energy: -218.001 Base-Backbone interact. energy: 6.444 local terms energy: -242.870458 where: bonds (distance) C4'-P energy: -56.732 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -50.991 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -922.866874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.866874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.866874 (E_RNA) where: Base-Base interactions energy: -526.324 where: short stacking energy: -215.594 Base-Backbone interact. energy: 1.633 local terms energy: -209.175324 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1336.927881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.927881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.927881 (E_RNA) where: Base-Base interactions energy: -793.839 where: short stacking energy: -326.219 Base-Backbone interact. energy: -0.652 local terms energy: -344.437341 where: bonds (distance) C4'-P energy: -65.009 bonds (distance) P-C4' energy: -57.265 flat angles C4'-P-C4' energy: -68.396 flat angles P-C4'-P energy: -53.652 tors. eta vs tors. theta energy: -100.116 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1307.170415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.170415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.370415 (E_RNA) where: Base-Base interactions energy: -800.259 where: short stacking energy: -313.026 Base-Backbone interact. energy: -0.770 local terms energy: -306.342166 where: bonds (distance) C4'-P energy: -50.956 bonds (distance) P-C4' energy: -64.724 flat angles C4'-P-C4' energy: -62.800 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -91.915 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1264.569596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.569596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.769596 (E_RNA) where: Base-Base interactions energy: -752.672 where: short stacking energy: -317.110 Base-Backbone interact. energy: -1.108 local terms energy: -310.989780 where: bonds (distance) C4'-P energy: -64.504 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -64.520 flat angles P-C4'-P energy: -46.434 tors. eta vs tors. theta energy: -83.421 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1207.689575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.689575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.689575 (E_RNA) where: Base-Base interactions energy: -709.370 where: short stacking energy: -295.447 Base-Backbone interact. energy: 0.817 local terms energy: -301.136659 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -59.325 flat angles C4'-P-C4' energy: -59.142 flat angles P-C4'-P energy: -46.930 tors. eta vs tors. theta energy: -86.560 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1193.828576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.828576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.228576 (E_RNA) where: Base-Base interactions energy: -709.307 where: short stacking energy: -285.812 Base-Backbone interact. energy: -1.280 local terms energy: -290.641457 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -63.948 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -83.612 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1079.937188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.937188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.537188 (E_RNA) where: Base-Base interactions energy: -608.369 where: short stacking energy: -263.409 Base-Backbone interact. energy: -0.929 local terms energy: -276.239068 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -56.783 flat angles C4'-P-C4' energy: -55.706 flat angles P-C4'-P energy: -46.010 tors. eta vs tors. theta energy: -72.386 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1073.931223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.931223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.331223 (E_RNA) where: Base-Base interactions energy: -600.740 where: short stacking energy: -244.237 Base-Backbone interact. energy: 1.871 local terms energy: -273.462127 where: bonds (distance) C4'-P energy: -52.972 bonds (distance) P-C4' energy: -61.624 flat angles C4'-P-C4' energy: -55.402 flat angles P-C4'-P energy: -45.016 tors. eta vs tors. theta energy: -58.449 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1016.059697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.059697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.059697 (E_RNA) where: Base-Base interactions energy: -573.286 where: short stacking energy: -232.611 Base-Backbone interact. energy: -2.700 local terms energy: -242.073098 where: bonds (distance) C4'-P energy: -52.258 bonds (distance) P-C4' energy: -54.675 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -40.121 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -977.193223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.193223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.793223 (E_RNA) where: Base-Base interactions energy: -542.806 where: short stacking energy: -202.306 Base-Backbone interact. energy: -0.917 local terms energy: -239.070259 where: bonds (distance) C4'-P energy: -56.585 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -61.486 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -955.913540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.913540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.113540 (E_RNA) where: Base-Base interactions energy: -536.276 where: short stacking energy: -214.586 Base-Backbone interact. energy: 3.875 local terms energy: -241.713126 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -53.438 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -61.844 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1330.904670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.904670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.304670 (E_RNA) where: Base-Base interactions energy: -790.862 where: short stacking energy: -320.401 Base-Backbone interact. energy: 0.575 local terms energy: -339.018006 where: bonds (distance) C4'-P energy: -60.861 bonds (distance) P-C4' energy: -64.269 flat angles C4'-P-C4' energy: -67.331 flat angles P-C4'-P energy: -52.927 tors. eta vs tors. theta energy: -93.629 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1307.467386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.467386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.667386 (E_RNA) where: Base-Base interactions energy: -767.485 where: short stacking energy: -316.449 Base-Backbone interact. energy: -1.154 local terms energy: -339.028067 where: bonds (distance) C4'-P energy: -57.521 bonds (distance) P-C4' energy: -64.300 flat angles C4'-P-C4' energy: -67.309 flat angles P-C4'-P energy: -57.789 tors. eta vs tors. theta energy: -92.109 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1246.043273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.043273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.243273 (E_RNA) where: Base-Base interactions energy: -736.134 where: short stacking energy: -299.711 Base-Backbone interact. energy: -0.725 local terms energy: -309.383710 where: bonds (distance) C4'-P energy: -57.484 bonds (distance) P-C4' energy: -50.538 flat angles C4'-P-C4' energy: -66.564 flat angles P-C4'-P energy: -43.576 tors. eta vs tors. theta energy: -91.221 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1221.654804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.654804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.854804 (E_RNA) where: Base-Base interactions energy: -736.104 where: short stacking energy: -298.172 Base-Backbone interact. energy: -1.093 local terms energy: -293.658072 where: bonds (distance) C4'-P energy: -55.914 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -61.020 flat angles P-C4'-P energy: -42.729 tors. eta vs tors. theta energy: -82.119 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1187.592473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.592473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.592473 (E_RNA) where: Base-Base interactions energy: -687.851 where: short stacking energy: -292.451 Base-Backbone interact. energy: -1.655 local terms energy: -300.086372 where: bonds (distance) C4'-P energy: -63.287 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -62.851 flat angles P-C4'-P energy: -44.319 tors. eta vs tors. theta energy: -85.159 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1094.400242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.400242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.600242 (E_RNA) where: Base-Base interactions energy: -594.069 where: short stacking energy: -253.270 Base-Backbone interact. energy: -0.001 local terms energy: -300.530704 where: bonds (distance) C4'-P energy: -54.687 bonds (distance) P-C4' energy: -62.538 flat angles C4'-P-C4' energy: -60.690 flat angles P-C4'-P energy: -46.136 tors. eta vs tors. theta energy: -76.481 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1078.513920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.513920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.513920 (E_RNA) where: Base-Base interactions energy: -606.344 where: short stacking energy: -253.187 Base-Backbone interact. energy: -2.959 local terms energy: -271.210281 where: bonds (distance) C4'-P energy: -58.178 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -47.073 tors. eta vs tors. theta energy: -63.412 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1010.358946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.358946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.558946 (E_RNA) where: Base-Base interactions energy: -570.216 where: short stacking energy: -224.277 Base-Backbone interact. energy: -2.680 local terms energy: -237.662572 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1005.790621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.790621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.990621 (E_RNA) where: Base-Base interactions energy: -586.911 where: short stacking energy: -236.589 Base-Backbone interact. energy: 1.441 local terms energy: -220.521247 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -53.370 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -972.345756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.345756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.945756 (E_RNA) where: Base-Base interactions energy: -558.822 where: short stacking energy: -223.406 Base-Backbone interact. energy: -0.768 local terms energy: -227.355486 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -57.129 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1334.886167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.886167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.286167 (E_RNA) where: Base-Base interactions energy: -802.539 where: short stacking energy: -323.240 Base-Backbone interact. energy: 0.624 local terms energy: -331.370912 where: bonds (distance) C4'-P energy: -62.879 bonds (distance) P-C4' energy: -51.293 flat angles C4'-P-C4' energy: -76.457 flat angles P-C4'-P energy: -48.322 tors. eta vs tors. theta energy: -92.421 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1307.320243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.320243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.720243 (E_RNA) where: Base-Base interactions energy: -775.646 where: short stacking energy: -306.673 Base-Backbone interact. energy: -0.614 local terms energy: -329.460919 where: bonds (distance) C4'-P energy: -57.398 bonds (distance) P-C4' energy: -63.839 flat angles C4'-P-C4' energy: -65.449 flat angles P-C4'-P energy: -48.981 tors. eta vs tors. theta energy: -93.795 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1278.835638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.835638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.235638 (E_RNA) where: Base-Base interactions energy: -743.697 where: short stacking energy: -309.022 Base-Backbone interact. energy: 2.172 local terms energy: -335.711317 where: bonds (distance) C4'-P energy: -60.928 bonds (distance) P-C4' energy: -67.580 flat angles C4'-P-C4' energy: -69.668 flat angles P-C4'-P energy: -45.415 tors. eta vs tors. theta energy: -92.120 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1244.018012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.018012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.418012 (E_RNA) where: Base-Base interactions energy: -739.256 where: short stacking energy: -299.599 Base-Backbone interact. energy: 2.999 local terms energy: -315.160353 where: bonds (distance) C4'-P energy: -62.750 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -66.693 flat angles P-C4'-P energy: -53.475 tors. eta vs tors. theta energy: -90.964 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1210.199084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.199084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.399084 (E_RNA) where: Base-Base interactions energy: -731.338 where: short stacking energy: -309.146 Base-Backbone interact. energy: -0.386 local terms energy: -278.675186 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -58.322 flat angles P-C4'-P energy: -46.217 tors. eta vs tors. theta energy: -81.975 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1124.118102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.118102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.118102 (E_RNA) where: Base-Base interactions energy: -648.647 where: short stacking energy: -262.506 Base-Backbone interact. energy: 0.209 local terms energy: -277.680563 where: bonds (distance) C4'-P energy: -56.368 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -62.885 flat angles P-C4'-P energy: -42.830 tors. eta vs tors. theta energy: -63.270 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1094.798035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.798035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.398035 (E_RNA) where: Base-Base interactions energy: -629.619 where: short stacking energy: -252.803 Base-Backbone interact. energy: 1.959 local terms energy: -272.737898 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -59.451 flat angles C4'-P-C4' energy: -52.256 flat angles P-C4'-P energy: -43.549 tors. eta vs tors. theta energy: -72.040 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1052.865780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.865780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.465780 (E_RNA) where: Base-Base interactions energy: -598.909 where: short stacking energy: -248.399 Base-Backbone interact. energy: -0.150 local terms energy: -259.406100 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -56.365 flat angles C4'-P-C4' energy: -64.569 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -58.179 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1014.486036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.486036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.286036 (E_RNA) where: Base-Base interactions energy: -604.738 where: short stacking energy: -241.580 Base-Backbone interact. energy: 1.209 local terms energy: -214.757354 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -56.470 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -54.841 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -967.434095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.434095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.234095 (E_RNA) where: Base-Base interactions energy: -555.549 where: short stacking energy: -224.269 Base-Backbone interact. energy: 6.145 local terms energy: -230.830360 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -56.939 flat angles C4'-P-C4' energy: -60.153 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -54.062 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1328.384087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.384087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.784087 (E_RNA) where: Base-Base interactions energy: -792.808 where: short stacking energy: -314.617 Base-Backbone interact. energy: -1.265 local terms energy: -332.711102 where: bonds (distance) C4'-P energy: -53.957 bonds (distance) P-C4' energy: -61.769 flat angles C4'-P-C4' energy: -74.046 flat angles P-C4'-P energy: -51.532 tors. eta vs tors. theta energy: -91.408 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1304.835066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.835066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.035066 (E_RNA) where: Base-Base interactions energy: -775.880 where: short stacking energy: -309.322 Base-Backbone interact. energy: -0.473 local terms energy: -328.682583 where: bonds (distance) C4'-P energy: -57.928 bonds (distance) P-C4' energy: -70.149 flat angles C4'-P-C4' energy: -65.218 flat angles P-C4'-P energy: -42.778 tors. eta vs tors. theta energy: -92.609 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1298.641469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.641469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.441469 (E_RNA) where: Base-Base interactions energy: -782.307 where: short stacking energy: -334.676 Base-Backbone interact. energy: -2.417 local terms energy: -317.717446 where: bonds (distance) C4'-P energy: -63.075 bonds (distance) P-C4' energy: -55.739 flat angles C4'-P-C4' energy: -63.258 flat angles P-C4'-P energy: -45.802 tors. eta vs tors. theta energy: -89.843 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1233.102307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.102307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.102307 (E_RNA) where: Base-Base interactions energy: -726.496 where: short stacking energy: -291.675 Base-Backbone interact. energy: -1.940 local terms energy: -306.666830 where: bonds (distance) C4'-P energy: -58.128 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -63.933 flat angles P-C4'-P energy: -49.477 tors. eta vs tors. theta energy: -87.437 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1204.193007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.193007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.593007 (E_RNA) where: Base-Base interactions energy: -704.062 where: short stacking energy: -294.275 Base-Backbone interact. energy: -1.799 local terms energy: -296.731751 where: bonds (distance) C4'-P energy: -54.860 bonds (distance) P-C4' energy: -54.105 flat angles C4'-P-C4' energy: -64.408 flat angles P-C4'-P energy: -41.057 tors. eta vs tors. theta energy: -82.301 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1116.577978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.577978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.777978 (E_RNA) where: Base-Base interactions energy: -634.669 where: short stacking energy: -249.407 Base-Backbone interact. energy: -1.312 local terms energy: -280.797831 where: bonds (distance) C4'-P energy: -57.911 bonds (distance) P-C4' energy: -58.879 flat angles C4'-P-C4' energy: -59.771 flat angles P-C4'-P energy: -42.104 tors. eta vs tors. theta energy: -62.133 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1111.738205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.738205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.138205 (E_RNA) where: Base-Base interactions energy: -646.970 where: short stacking energy: -249.684 Base-Backbone interact. energy: -1.408 local terms energy: -270.760026 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -54.071 flat angles C4'-P-C4' energy: -62.434 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -70.518 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1043.541576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.541576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.341576 (E_RNA) where: Base-Base interactions energy: -603.422 where: short stacking energy: -249.513 Base-Backbone interact. energy: 1.122 local terms energy: -245.042082 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -54.822 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -64.321 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -989.944473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.944473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.944473 (E_RNA) where: Base-Base interactions energy: -564.108 where: short stacking energy: -231.283 Base-Backbone interact. energy: -2.199 local terms energy: -234.637460 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -59.594 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -55.944 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -950.829859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.829859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.229859 (E_RNA) where: Base-Base interactions energy: -518.845 where: short stacking energy: -187.557 Base-Backbone interact. energy: -2.372 local terms energy: -237.012991 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -62.896 flat angles P-C4'-P energy: -42.292 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1332.665472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.665472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.865472 (E_RNA) where: Base-Base interactions energy: -804.270 where: short stacking energy: -326.505 Base-Backbone interact. energy: -2.044 local terms energy: -326.551942 where: bonds (distance) C4'-P energy: -59.436 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -71.579 flat angles P-C4'-P energy: -56.516 tors. eta vs tors. theta energy: -89.829 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1303.709973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.709973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.909973 (E_RNA) where: Base-Base interactions energy: -767.027 where: short stacking energy: -321.262 Base-Backbone interact. energy: -0.530 local terms energy: -336.353517 where: bonds (distance) C4'-P energy: -66.534 bonds (distance) P-C4' energy: -62.206 flat angles C4'-P-C4' energy: -71.242 flat angles P-C4'-P energy: -49.511 tors. eta vs tors. theta energy: -86.862 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1280.377104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.377104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.177104 (E_RNA) where: Base-Base interactions energy: -783.494 where: short stacking energy: -301.741 Base-Backbone interact. energy: -1.288 local terms energy: -299.395070 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -53.676 flat angles C4'-P-C4' energy: -68.088 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -88.727 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1235.537900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.537900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.137900 (E_RNA) where: Base-Base interactions energy: -729.806 where: short stacking energy: -299.550 Base-Backbone interact. energy: -1.807 local terms energy: -309.525022 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -55.623 flat angles C4'-P-C4' energy: -71.057 flat angles P-C4'-P energy: -42.694 tors. eta vs tors. theta energy: -88.983 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1215.086940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.086940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.686940 (E_RNA) where: Base-Base interactions energy: -712.585 where: short stacking energy: -290.546 Base-Backbone interact. energy: -1.597 local terms energy: -306.505173 where: bonds (distance) C4'-P energy: -62.673 bonds (distance) P-C4' energy: -59.547 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -44.690 tors. eta vs tors. theta energy: -85.647 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1149.492405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.492405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.492405 (E_RNA) where: Base-Base interactions energy: -665.137 where: short stacking energy: -275.072 Base-Backbone interact. energy: -2.621 local terms energy: -283.734461 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -52.609 flat angles C4'-P-C4' energy: -65.953 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -76.942 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1155.780817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.780817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.380817 (E_RNA) where: Base-Base interactions energy: -672.480 where: short stacking energy: -273.234 Base-Backbone interact. energy: -1.939 local terms energy: -286.961718 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -54.984 flat angles C4'-P-C4' energy: -61.048 flat angles P-C4'-P energy: -42.559 tors. eta vs tors. theta energy: -76.451 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1020.884872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.884872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.484872 (E_RNA) where: Base-Base interactions energy: -565.012 where: short stacking energy: -239.295 Base-Backbone interact. energy: 1.289 local terms energy: -262.761350 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -58.466 flat angles C4'-P-C4' energy: -58.386 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -71.191 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1030.801203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.801203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.201203 (E_RNA) where: Base-Base interactions energy: -581.641 where: short stacking energy: -238.040 Base-Backbone interact. energy: -2.750 local terms energy: -244.810190 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -60.689 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -950.576933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.576933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.376933 (E_RNA) where: Base-Base interactions energy: -548.801 where: short stacking energy: -215.009 Base-Backbone interact. energy: 1.432 local terms energy: -216.008385 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -51.603 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1324.440956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.440956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.440956 (E_RNA) where: Base-Base interactions energy: -786.806 where: short stacking energy: -326.479 Base-Backbone interact. energy: -1.393 local terms energy: -338.241745 where: bonds (distance) C4'-P energy: -67.414 bonds (distance) P-C4' energy: -64.867 flat angles C4'-P-C4' energy: -69.922 flat angles P-C4'-P energy: -42.072 tors. eta vs tors. theta energy: -93.966 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1321.370792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.370792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.370792 (E_RNA) where: Base-Base interactions energy: -795.428 where: short stacking energy: -314.688 Base-Backbone interact. energy: 0.989 local terms energy: -328.932057 where: bonds (distance) C4'-P energy: -63.608 bonds (distance) P-C4' energy: -65.556 flat angles C4'-P-C4' energy: -63.439 flat angles P-C4'-P energy: -48.206 tors. eta vs tors. theta energy: -88.123 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1261.934677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.934677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.134677 (E_RNA) where: Base-Base interactions energy: -761.617 where: short stacking energy: -316.095 Base-Backbone interact. energy: -2.516 local terms energy: -298.001237 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -53.570 flat angles C4'-P-C4' energy: -70.932 flat angles P-C4'-P energy: -45.977 tors. eta vs tors. theta energy: -83.889 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1231.006876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.006876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.006876 (E_RNA) where: Base-Base interactions energy: -731.866 where: short stacking energy: -305.631 Base-Backbone interact. energy: -0.791 local terms energy: -300.350044 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -73.285 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -91.410 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1192.630769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.630769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.030769 (E_RNA) where: Base-Base interactions energy: -707.430 where: short stacking energy: -283.161 Base-Backbone interact. energy: -0.582 local terms energy: -292.018433 where: bonds (distance) C4'-P energy: -58.281 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -58.934 flat angles P-C4'-P energy: -44.520 tors. eta vs tors. theta energy: -85.383 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1105.877584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.877584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.677584 (E_RNA) where: Base-Base interactions energy: -643.591 where: short stacking energy: -260.517 Base-Backbone interact. energy: 5.903 local terms energy: -271.989570 where: bonds (distance) C4'-P energy: -50.632 bonds (distance) P-C4' energy: -57.865 flat angles C4'-P-C4' energy: -63.933 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -72.193 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1100.109668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.109668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.309668 (E_RNA) where: Base-Base interactions energy: -617.207 where: short stacking energy: -265.692 Base-Backbone interact. energy: -0.494 local terms energy: -282.609128 where: bonds (distance) C4'-P energy: -55.119 bonds (distance) P-C4' energy: -52.592 flat angles C4'-P-C4' energy: -63.901 flat angles P-C4'-P energy: -39.502 tors. eta vs tors. theta energy: -71.495 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1032.865942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.865942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.065942 (E_RNA) where: Base-Base interactions energy: -574.800 where: short stacking energy: -230.868 Base-Backbone interact. energy: 0.270 local terms energy: -267.536259 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -62.602 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -69.049 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1020.066693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.066693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.666693 (E_RNA) where: Base-Base interactions energy: -578.475 where: short stacking energy: -233.803 Base-Backbone interact. energy: -1.178 local terms energy: -246.013114 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -56.066 flat angles P-C4'-P energy: -39.923 tors. eta vs tors. theta energy: -54.840 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -942.425639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.425639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.625639 (E_RNA) where: Base-Base interactions energy: -500.681 where: short stacking energy: -189.505 Base-Backbone interact. energy: -0.392 local terms energy: -250.552718 where: bonds (distance) C4'-P energy: -61.154 bonds (distance) P-C4' energy: -53.499 flat angles C4'-P-C4' energy: -58.992 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1307.321868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.321868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.521868 (E_RNA) where: Base-Base interactions energy: -802.955 where: short stacking energy: -332.921 Base-Backbone interact. energy: -1.495 local terms energy: -303.072357 where: bonds (distance) C4'-P energy: -51.710 bonds (distance) P-C4' energy: -59.703 flat angles C4'-P-C4' energy: -67.133 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -91.531 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1315.321207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.321207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.521207 (E_RNA) where: Base-Base interactions energy: -805.167 where: short stacking energy: -329.891 Base-Backbone interact. energy: -2.072 local terms energy: -308.282164 where: bonds (distance) C4'-P energy: -57.869 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -65.162 flat angles P-C4'-P energy: -43.505 tors. eta vs tors. theta energy: -95.253 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1263.821500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.821500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.621500 (E_RNA) where: Base-Base interactions energy: -750.651 where: short stacking energy: -293.283 Base-Backbone interact. energy: -1.386 local terms energy: -315.584194 where: bonds (distance) C4'-P energy: -66.901 bonds (distance) P-C4' energy: -52.604 flat angles C4'-P-C4' energy: -63.130 flat angles P-C4'-P energy: -47.694 tors. eta vs tors. theta energy: -85.256 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1236.843792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.843792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.643792 (E_RNA) where: Base-Base interactions energy: -740.200 where: short stacking energy: -275.098 Base-Backbone interact. energy: -0.202 local terms energy: -300.242004 where: bonds (distance) C4'-P energy: -53.340 bonds (distance) P-C4' energy: -58.315 flat angles C4'-P-C4' energy: -63.277 flat angles P-C4'-P energy: -43.861 tors. eta vs tors. theta energy: -81.449 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1218.021073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.021073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.021073 (E_RNA) where: Base-Base interactions energy: -701.439 where: short stacking energy: -302.430 Base-Backbone interact. energy: -3.278 local terms energy: -315.304592 where: bonds (distance) C4'-P energy: -56.918 bonds (distance) P-C4' energy: -54.941 flat angles C4'-P-C4' energy: -61.817 flat angles P-C4'-P energy: -46.750 tors. eta vs tors. theta energy: -94.879 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1096.038153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.038153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.438153 (E_RNA) where: Base-Base interactions energy: -635.603 where: short stacking energy: -272.788 Base-Backbone interact. energy: 0.688 local terms energy: -259.523655 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -56.961 flat angles C4'-P-C4' energy: -56.205 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -68.737 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1101.991361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.991361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.991361 (E_RNA) where: Base-Base interactions energy: -646.063 where: short stacking energy: -271.368 Base-Backbone interact. energy: -0.538 local terms energy: -257.390914 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -62.147 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -71.735 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1024.402718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.402718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.202718 (E_RNA) where: Base-Base interactions energy: -579.884 where: short stacking energy: -224.727 Base-Backbone interact. energy: -1.165 local terms energy: -247.153529 where: bonds (distance) C4'-P energy: -51.640 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -53.369 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -994.455863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.455863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.055863 (E_RNA) where: Base-Base interactions energy: -559.968 where: short stacking energy: -220.082 Base-Backbone interact. energy: -0.521 local terms energy: -239.566466 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -56.397 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -56.861 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -955.869035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.869035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.469035 (E_RNA) where: Base-Base interactions energy: -528.913 where: short stacking energy: -213.472 Base-Backbone interact. energy: 0.279 local terms energy: -241.834757 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -59.020 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -58.537 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1326.055111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.055111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.855111 (E_RNA) where: Base-Base interactions energy: -799.583 where: short stacking energy: -312.646 Base-Backbone interact. energy: -0.693 local terms energy: -329.578711 where: bonds (distance) C4'-P energy: -61.663 bonds (distance) P-C4' energy: -64.062 flat angles C4'-P-C4' energy: -66.545 flat angles P-C4'-P energy: -43.293 tors. eta vs tors. theta energy: -94.015 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1306.751741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.751741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.951741 (E_RNA) where: Base-Base interactions energy: -774.169 where: short stacking energy: -332.087 Base-Backbone interact. energy: 0.981 local terms energy: -333.763277 where: bonds (distance) C4'-P energy: -60.164 bonds (distance) P-C4' energy: -70.543 flat angles C4'-P-C4' energy: -63.796 flat angles P-C4'-P energy: -44.010 tors. eta vs tors. theta energy: -95.251 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1264.464689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.464689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.664689 (E_RNA) where: Base-Base interactions energy: -743.056 where: short stacking energy: -299.515 Base-Backbone interact. energy: 1.142 local terms energy: -322.750361 where: bonds (distance) C4'-P energy: -61.511 bonds (distance) P-C4' energy: -61.348 flat angles C4'-P-C4' energy: -71.128 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -89.646 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1226.127804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.127804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.527804 (E_RNA) where: Base-Base interactions energy: -694.892 where: short stacking energy: -288.587 Base-Backbone interact. energy: -1.031 local terms energy: -328.604419 where: bonds (distance) C4'-P energy: -68.377 bonds (distance) P-C4' energy: -61.902 flat angles C4'-P-C4' energy: -58.506 flat angles P-C4'-P energy: -50.002 tors. eta vs tors. theta energy: -89.818 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1213.565452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.565452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.565452 (E_RNA) where: Base-Base interactions energy: -713.399 where: short stacking energy: -272.109 Base-Backbone interact. energy: -1.014 local terms energy: -301.151609 where: bonds (distance) C4'-P energy: -54.573 bonds (distance) P-C4' energy: -59.417 flat angles C4'-P-C4' energy: -58.539 flat angles P-C4'-P energy: -42.760 tors. eta vs tors. theta energy: -85.862 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1091.640814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.640814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.240814 (E_RNA) where: Base-Base interactions energy: -618.823 where: short stacking energy: -246.402 Base-Backbone interact. energy: -1.959 local terms energy: -276.459189 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -63.961 flat angles C4'-P-C4' energy: -61.766 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -59.847 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1096.407519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.407519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.207519 (E_RNA) where: Base-Base interactions energy: -659.835 where: short stacking energy: -283.140 Base-Backbone interact. energy: -0.468 local terms energy: -239.904486 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -59.252 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -69.832 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1032.802904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.802904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.402904 (E_RNA) where: Base-Base interactions energy: -598.110 where: short stacking energy: -244.551 Base-Backbone interact. energy: 0.731 local terms energy: -241.023757 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -55.769 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -982.120972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.120972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.120972 (E_RNA) where: Base-Base interactions energy: -551.697 where: short stacking energy: -228.325 Base-Backbone interact. energy: 0.688 local terms energy: -233.112115 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -52.070 flat angles C4'-P-C4' energy: -63.331 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -920.271195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.271195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.071195 (E_RNA) where: Base-Base interactions energy: -530.368 where: short stacking energy: -212.098 Base-Backbone interact. energy: 2.664 local terms energy: -205.366615 where: bonds (distance) C4'-P energy: -53.611 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1319.033407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.033407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.433407 (E_RNA) where: Base-Base interactions energy: -790.447 where: short stacking energy: -329.519 Base-Backbone interact. energy: -2.663 local terms energy: -324.323981 where: bonds (distance) C4'-P energy: -60.515 bonds (distance) P-C4' energy: -54.500 flat angles C4'-P-C4' energy: -66.502 flat angles P-C4'-P energy: -45.412 tors. eta vs tors. theta energy: -97.395 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1277.396831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.396831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.596831 (E_RNA) where: Base-Base interactions energy: -741.509 where: short stacking energy: -299.305 Base-Backbone interact. energy: -1.989 local terms energy: -334.098300 where: bonds (distance) C4'-P energy: -58.111 bonds (distance) P-C4' energy: -65.199 flat angles C4'-P-C4' energy: -69.751 flat angles P-C4'-P energy: -51.022 tors. eta vs tors. theta energy: -90.016 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1292.686852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.686852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.886852 (E_RNA) where: Base-Base interactions energy: -763.585 where: short stacking energy: -315.646 Base-Backbone interact. energy: 1.107 local terms energy: -330.409472 where: bonds (distance) C4'-P energy: -66.972 bonds (distance) P-C4' energy: -55.201 flat angles C4'-P-C4' energy: -72.680 flat angles P-C4'-P energy: -44.687 tors. eta vs tors. theta energy: -90.869 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1238.565651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.565651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.965651 (E_RNA) where: Base-Base interactions energy: -721.746 where: short stacking energy: -294.978 Base-Backbone interact. energy: 0.590 local terms energy: -315.810504 where: bonds (distance) C4'-P energy: -58.116 bonds (distance) P-C4' energy: -61.737 flat angles C4'-P-C4' energy: -65.178 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -90.126 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1201.661010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.661010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.661010 (E_RNA) where: Base-Base interactions energy: -708.397 where: short stacking energy: -283.383 Base-Backbone interact. energy: -0.510 local terms energy: -294.754011 where: bonds (distance) C4'-P energy: -54.687 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -60.085 flat angles P-C4'-P energy: -45.202 tors. eta vs tors. theta energy: -89.690 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1106.210373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.210373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.210373 (E_RNA) where: Base-Base interactions energy: -618.859 where: short stacking energy: -255.321 Base-Backbone interact. energy: -0.751 local terms energy: -288.600570 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -62.815 flat angles C4'-P-C4' energy: -63.039 flat angles P-C4'-P energy: -45.036 tors. eta vs tors. theta energy: -74.638 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1042.007333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.007333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.807333 (E_RNA) where: Base-Base interactions energy: -584.614 where: short stacking energy: -226.092 Base-Backbone interact. energy: -2.210 local terms energy: -258.983726 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -55.342 flat angles C4'-P-C4' energy: -59.576 flat angles P-C4'-P energy: -42.027 tors. eta vs tors. theta energy: -60.453 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1072.951809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.951809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.551809 (E_RNA) where: Base-Base interactions energy: -629.814 where: short stacking energy: -246.924 Base-Backbone interact. energy: -3.385 local terms energy: -245.353129 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -54.152 flat angles C4'-P-C4' energy: -48.831 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -67.367 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1036.703727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.703727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.903727 (E_RNA) where: Base-Base interactions energy: -588.120 where: short stacking energy: -243.832 Base-Backbone interact. energy: -0.595 local terms energy: -257.188750 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -56.799 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -72.318 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -946.364549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.364549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.764549 (E_RNA) where: Base-Base interactions energy: -546.605 where: short stacking energy: -218.420 Base-Backbone interact. energy: -0.755 local terms energy: -206.404734 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -54.487 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1321.013285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.013285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.013285 (E_RNA) where: Base-Base interactions energy: -799.099 where: short stacking energy: -306.880 Base-Backbone interact. energy: -2.793 local terms energy: -321.120961 where: bonds (distance) C4'-P energy: -57.439 bonds (distance) P-C4' energy: -64.345 flat angles C4'-P-C4' energy: -57.329 flat angles P-C4'-P energy: -49.270 tors. eta vs tors. theta energy: -92.737 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1272.434132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.434132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.634132 (E_RNA) where: Base-Base interactions energy: -742.523 where: short stacking energy: -302.006 Base-Backbone interact. energy: 0.471 local terms energy: -330.582228 where: bonds (distance) C4'-P energy: -61.746 bonds (distance) P-C4' energy: -56.782 flat angles C4'-P-C4' energy: -69.798 flat angles P-C4'-P energy: -45.593 tors. eta vs tors. theta energy: -96.663 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1283.551832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.551832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.551832 (E_RNA) where: Base-Base interactions energy: -752.497 where: short stacking energy: -312.116 Base-Backbone interact. energy: -1.801 local terms energy: -331.253157 where: bonds (distance) C4'-P energy: -61.196 bonds (distance) P-C4' energy: -66.470 flat angles C4'-P-C4' energy: -63.176 flat angles P-C4'-P energy: -48.902 tors. eta vs tors. theta energy: -91.510 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1235.733322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.733322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.333322 (E_RNA) where: Base-Base interactions energy: -732.229 where: short stacking energy: -275.870 Base-Backbone interact. energy: -0.242 local terms energy: -308.862239 where: bonds (distance) C4'-P energy: -56.703 bonds (distance) P-C4' energy: -62.598 flat angles C4'-P-C4' energy: -66.781 flat angles P-C4'-P energy: -40.521 tors. eta vs tors. theta energy: -82.259 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1203.631730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.631730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.031730 (E_RNA) where: Base-Base interactions energy: -693.390 where: short stacking energy: -284.193 Base-Backbone interact. energy: -1.274 local terms energy: -307.367437 where: bonds (distance) C4'-P energy: -59.482 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -68.630 flat angles P-C4'-P energy: -42.579 tors. eta vs tors. theta energy: -87.869 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1100.043509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.043509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.443509 (E_RNA) where: Base-Base interactions energy: -623.245 where: short stacking energy: -257.389 Base-Backbone interact. energy: -1.417 local terms energy: -273.782202 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -52.860 flat angles C4'-P-C4' energy: -59.147 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -72.019 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1105.689210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.689210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.489210 (E_RNA) where: Base-Base interactions energy: -642.972 where: short stacking energy: -261.208 Base-Backbone interact. energy: -3.520 local terms energy: -262.996974 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -55.149 flat angles P-C4'-P energy: -43.825 tors. eta vs tors. theta energy: -64.896 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1053.003175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.003175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.003175 (E_RNA) where: Base-Base interactions energy: -594.547 where: short stacking energy: -226.549 Base-Backbone interact. energy: -0.040 local terms energy: -260.416563 where: bonds (distance) C4'-P energy: -63.131 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -57.296 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1037.002372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.002372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.002372 (E_RNA) where: Base-Base interactions energy: -579.629 where: short stacking energy: -232.512 Base-Backbone interact. energy: -1.546 local terms energy: -257.827649 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -62.538 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -72.492 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -958.700474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.700474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.300474 (E_RNA) where: Base-Base interactions energy: -531.243 where: short stacking energy: -201.400 Base-Backbone interact. energy: -2.869 local terms energy: -230.188445 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -44.367 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1318.694280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.694280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.094280 (E_RNA) where: Base-Base interactions energy: -796.392 where: short stacking energy: -327.460 Base-Backbone interact. energy: 2.340 local terms energy: -323.042462 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -62.127 flat angles P-C4'-P energy: -50.726 tors. eta vs tors. theta energy: -102.720 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1303.681377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.681377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.081377 (E_RNA) where: Base-Base interactions energy: -769.512 where: short stacking energy: -324.227 Base-Backbone interact. energy: -1.619 local terms energy: -330.950340 where: bonds (distance) C4'-P energy: -62.675 bonds (distance) P-C4' energy: -58.051 flat angles C4'-P-C4' energy: -65.649 flat angles P-C4'-P energy: -46.004 tors. eta vs tors. theta energy: -98.571 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1252.170369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.170369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.170369 (E_RNA) where: Base-Base interactions energy: -728.355 where: short stacking energy: -292.385 Base-Backbone interact. energy: 0.467 local terms energy: -326.282049 where: bonds (distance) C4'-P energy: -59.899 bonds (distance) P-C4' energy: -63.462 flat angles C4'-P-C4' energy: -61.512 flat angles P-C4'-P energy: -50.486 tors. eta vs tors. theta energy: -90.922 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1224.957794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.957794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.357794 (E_RNA) where: Base-Base interactions energy: -738.811 where: short stacking energy: -292.833 Base-Backbone interact. energy: -1.755 local terms energy: -291.792790 where: bonds (distance) C4'-P energy: -58.017 bonds (distance) P-C4' energy: -60.611 flat angles C4'-P-C4' energy: -60.847 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -77.131 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1225.643760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.643760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.643760 (E_RNA) where: Base-Base interactions energy: -714.278 where: short stacking energy: -281.757 Base-Backbone interact. energy: 0.290 local terms energy: -313.655881 where: bonds (distance) C4'-P energy: -60.604 bonds (distance) P-C4' energy: -57.385 flat angles C4'-P-C4' energy: -72.723 flat angles P-C4'-P energy: -37.773 tors. eta vs tors. theta energy: -85.170 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1131.374583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.374583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.174583 (E_RNA) where: Base-Base interactions energy: -663.682 where: short stacking energy: -267.130 Base-Backbone interact. energy: -1.314 local terms energy: -270.179109 where: bonds (distance) C4'-P energy: -53.932 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -60.706 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -77.505 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1063.389331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.389331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.389331 (E_RNA) where: Base-Base interactions energy: -590.012 where: short stacking energy: -238.862 Base-Backbone interact. energy: -2.192 local terms energy: -273.185336 where: bonds (distance) C4'-P energy: -50.844 bonds (distance) P-C4' energy: -60.521 flat angles C4'-P-C4' energy: -57.506 flat angles P-C4'-P energy: -44.843 tors. eta vs tors. theta energy: -59.471 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1029.216979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.216979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.016979 (E_RNA) where: Base-Base interactions energy: -588.810 where: short stacking energy: -228.687 Base-Backbone interact. energy: -2.312 local terms energy: -241.895369 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -59.840 flat angles C4'-P-C4' energy: -58.013 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1041.013210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.013210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.213210 (E_RNA) where: Base-Base interactions energy: -593.008 where: short stacking energy: -229.408 Base-Backbone interact. energy: -1.079 local terms energy: -247.126275 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -60.971 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -63.862 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -965.909924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.909924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.709924 (E_RNA) where: Base-Base interactions energy: -564.437 where: short stacking energy: -211.660 Base-Backbone interact. energy: -2.505 local terms energy: -211.768434 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1332.681061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.681061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.681061 (E_RNA) where: Base-Base interactions energy: -792.494 where: short stacking energy: -325.863 Base-Backbone interact. energy: 0.778 local terms energy: -342.964311 where: bonds (distance) C4'-P energy: -65.780 bonds (distance) P-C4' energy: -59.982 flat angles C4'-P-C4' energy: -68.125 flat angles P-C4'-P energy: -48.121 tors. eta vs tors. theta energy: -100.955 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1300.032339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.032339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.432339 (E_RNA) where: Base-Base interactions energy: -758.778 where: short stacking energy: -326.572 Base-Backbone interact. energy: -1.092 local terms energy: -338.562062 where: bonds (distance) C4'-P energy: -67.064 bonds (distance) P-C4' energy: -59.192 flat angles C4'-P-C4' energy: -71.145 flat angles P-C4'-P energy: -46.385 tors. eta vs tors. theta energy: -94.777 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1262.424666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.424666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.224666 (E_RNA) where: Base-Base interactions energy: -735.603 where: short stacking energy: -296.436 Base-Backbone interact. energy: -2.837 local terms energy: -327.785109 where: bonds (distance) C4'-P energy: -54.223 bonds (distance) P-C4' energy: -58.530 flat angles C4'-P-C4' energy: -71.702 flat angles P-C4'-P energy: -50.355 tors. eta vs tors. theta energy: -92.975 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1246.368996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.368996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.768996 (E_RNA) where: Base-Base interactions energy: -735.243 where: short stacking energy: -285.658 Base-Backbone interact. energy: -1.010 local terms energy: -308.516377 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -52.918 flat angles C4'-P-C4' energy: -68.813 flat angles P-C4'-P energy: -52.053 tors. eta vs tors. theta energy: -82.272 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1219.498303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.498303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.898303 (E_RNA) where: Base-Base interactions energy: -728.539 where: short stacking energy: -291.421 Base-Backbone interact. energy: -2.378 local terms energy: -295.981703 where: bonds (distance) C4'-P energy: -51.836 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -59.536 flat angles P-C4'-P energy: -41.726 tors. eta vs tors. theta energy: -88.878 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1131.877637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.877637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.877637 (E_RNA) where: Base-Base interactions energy: -658.031 where: short stacking energy: -272.201 Base-Backbone interact. energy: -2.097 local terms energy: -273.749852 where: bonds (distance) C4'-P energy: -52.028 bonds (distance) P-C4' energy: -57.503 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -75.371 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1058.794683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.794683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.794683 (E_RNA) where: Base-Base interactions energy: -605.675 where: short stacking energy: -257.856 Base-Backbone interact. energy: -0.756 local terms energy: -254.363295 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -58.078 flat angles C4'-P-C4' energy: -56.207 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -61.361 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1030.969479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.969479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.169479 (E_RNA) where: Base-Base interactions energy: -599.746 where: short stacking energy: -241.226 Base-Backbone interact. energy: -1.911 local terms energy: -238.512634 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -63.742 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -987.409572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.409572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.009572 (E_RNA) where: Base-Base interactions energy: -566.184 where: short stacking energy: -217.578 Base-Backbone interact. energy: -0.089 local terms energy: -226.736706 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -55.278 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -998.348824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.348824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.548824 (E_RNA) where: Base-Base interactions energy: -577.591 where: short stacking energy: -235.278 Base-Backbone interact. energy: 5.870 local terms energy: -226.827665 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -59.539 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -56.330 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1325.320886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.320886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.520886 (E_RNA) where: Base-Base interactions energy: -801.984 where: short stacking energy: -330.133 Base-Backbone interact. energy: -2.748 local terms energy: -320.788438 where: bonds (distance) C4'-P energy: -56.849 bonds (distance) P-C4' energy: -57.531 flat angles C4'-P-C4' energy: -62.307 flat angles P-C4'-P energy: -50.408 tors. eta vs tors. theta energy: -93.693 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1302.524283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.524283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.924283 (E_RNA) where: Base-Base interactions energy: -782.610 where: short stacking energy: -317.868 Base-Backbone interact. energy: -2.070 local terms energy: -325.244916 where: bonds (distance) C4'-P energy: -59.023 bonds (distance) P-C4' energy: -58.508 flat angles C4'-P-C4' energy: -70.918 flat angles P-C4'-P energy: -47.459 tors. eta vs tors. theta energy: -89.336 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1272.806345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.806345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.006345 (E_RNA) where: Base-Base interactions energy: -748.408 where: short stacking energy: -322.171 Base-Backbone interact. energy: -1.348 local terms energy: -323.249739 where: bonds (distance) C4'-P energy: -53.005 bonds (distance) P-C4' energy: -58.619 flat angles C4'-P-C4' energy: -72.519 flat angles P-C4'-P energy: -50.159 tors. eta vs tors. theta energy: -88.948 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1264.042466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.042466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.442466 (E_RNA) where: Base-Base interactions energy: -751.282 where: short stacking energy: -306.869 Base-Backbone interact. energy: -1.288 local terms energy: -318.872518 where: bonds (distance) C4'-P energy: -67.090 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -69.177 flat angles P-C4'-P energy: -41.565 tors. eta vs tors. theta energy: -92.117 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1228.887018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.887018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.087018 (E_RNA) where: Base-Base interactions energy: -724.919 where: short stacking energy: -275.622 Base-Backbone interact. energy: 0.187 local terms energy: -304.355414 where: bonds (distance) C4'-P energy: -54.071 bonds (distance) P-C4' energy: -53.639 flat angles C4'-P-C4' energy: -64.988 flat angles P-C4'-P energy: -50.242 tors. eta vs tors. theta energy: -81.415 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1109.676875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.676875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.676875 (E_RNA) where: Base-Base interactions energy: -642.707 where: short stacking energy: -260.210 Base-Backbone interact. energy: -1.007 local terms energy: -267.962987 where: bonds (distance) C4'-P energy: -50.949 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -67.934 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -71.599 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1072.104120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.104120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.304120 (E_RNA) where: Base-Base interactions energy: -619.728 where: short stacking energy: -253.055 Base-Backbone interact. energy: 1.398 local terms energy: -253.973526 where: bonds (distance) C4'-P energy: -62.351 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -59.852 flat angles P-C4'-P energy: -48.710 tors. eta vs tors. theta energy: -58.267 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1078.572250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.572250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.772250 (E_RNA) where: Base-Base interactions energy: -610.596 where: short stacking energy: -254.130 Base-Backbone interact. energy: -1.872 local terms energy: -275.303995 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -54.143 flat angles C4'-P-C4' energy: -63.827 flat angles P-C4'-P energy: -43.030 tors. eta vs tors. theta energy: -74.363 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -969.343087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.343087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.343087 (E_RNA) where: Base-Base interactions energy: -542.333 where: short stacking energy: -203.283 Base-Backbone interact. energy: 1.881 local terms energy: -239.890247 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -54.322 flat angles C4'-P-C4' energy: -55.628 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1021.713386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.713386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.713386 (E_RNA) where: Base-Base interactions energy: -571.511 where: short stacking energy: -241.417 Base-Backbone interact. energy: 0.107 local terms energy: -252.309254 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -59.748 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -64.908 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1346.729931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.729931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.129931 (E_RNA) where: Base-Base interactions energy: -800.780 where: short stacking energy: -332.018 Base-Backbone interact. energy: -0.520 local terms energy: -343.829343 where: bonds (distance) C4'-P energy: -58.670 bonds (distance) P-C4' energy: -64.211 flat angles C4'-P-C4' energy: -74.648 flat angles P-C4'-P energy: -45.513 tors. eta vs tors. theta energy: -100.787 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1288.108648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.108648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.508648 (E_RNA) where: Base-Base interactions energy: -757.638 where: short stacking energy: -307.051 Base-Backbone interact. energy: 1.101 local terms energy: -329.971780 where: bonds (distance) C4'-P energy: -59.091 bonds (distance) P-C4' energy: -57.151 flat angles C4'-P-C4' energy: -73.668 flat angles P-C4'-P energy: -51.589 tors. eta vs tors. theta energy: -88.472 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1296.323810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.323810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.523810 (E_RNA) where: Base-Base interactions energy: -774.023 where: short stacking energy: -314.508 Base-Backbone interact. energy: 1.506 local terms energy: -324.006775 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -67.685 flat angles C4'-P-C4' energy: -68.956 flat angles P-C4'-P energy: -48.120 tors. eta vs tors. theta energy: -88.694 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1231.563433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.563433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.763433 (E_RNA) where: Base-Base interactions energy: -714.123 where: short stacking energy: -291.030 Base-Backbone interact. energy: 0.256 local terms energy: -317.896086 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -56.665 flat angles C4'-P-C4' energy: -68.067 flat angles P-C4'-P energy: -51.153 tors. eta vs tors. theta energy: -92.798 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1230.107197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.107197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.707197 (E_RNA) where: Base-Base interactions energy: -750.642 where: short stacking energy: -280.118 Base-Backbone interact. energy: -1.811 local terms energy: -283.254331 where: bonds (distance) C4'-P energy: -54.488 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -64.193 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -84.326 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1133.229306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.229306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.429306 (E_RNA) where: Base-Base interactions energy: -659.115 where: short stacking energy: -255.357 Base-Backbone interact. energy: -2.411 local terms energy: -271.903164 where: bonds (distance) C4'-P energy: -51.319 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -60.245 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -70.620 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1091.466632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.466632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.466632 (E_RNA) where: Base-Base interactions energy: -598.143 where: short stacking energy: -243.891 Base-Backbone interact. energy: -3.871 local terms energy: -291.452121 where: bonds (distance) C4'-P energy: -62.625 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -66.054 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -74.571 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1057.782850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.782850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.582850 (E_RNA) where: Base-Base interactions energy: -614.422 where: short stacking energy: -240.856 Base-Backbone interact. energy: -1.661 local terms energy: -245.500095 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -42.933 tors. eta vs tors. theta energy: -60.935 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1030.897829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.897829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.097829 (E_RNA) where: Base-Base interactions energy: -584.886 where: short stacking energy: -230.130 Base-Backbone interact. energy: -2.482 local terms energy: -243.729961 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -61.046 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -63.671 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -956.105220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.105220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.705220 (E_RNA) where: Base-Base interactions energy: -531.512 where: short stacking energy: -202.761 Base-Backbone interact. energy: -0.468 local terms energy: -229.725388 where: bonds (distance) C4'-P energy: -61.651 bonds (distance) P-C4' energy: -57.483 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1316.253551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.253551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.653551 (E_RNA) where: Base-Base interactions energy: -780.140 where: short stacking energy: -324.641 Base-Backbone interact. energy: -0.951 local terms energy: -333.561936 where: bonds (distance) C4'-P energy: -59.827 bonds (distance) P-C4' energy: -51.949 flat angles C4'-P-C4' energy: -73.503 flat angles P-C4'-P energy: -54.799 tors. eta vs tors. theta energy: -93.484 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1291.761955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.761955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.161955 (E_RNA) where: Base-Base interactions energy: -774.199 where: short stacking energy: -296.953 Base-Backbone interact. energy: -0.286 local terms energy: -315.676384 where: bonds (distance) C4'-P energy: -62.175 bonds (distance) P-C4' energy: -53.259 flat angles C4'-P-C4' energy: -66.449 flat angles P-C4'-P energy: -48.735 tors. eta vs tors. theta energy: -85.059 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1267.795297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.795297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.395297 (E_RNA) where: Base-Base interactions energy: -760.475 where: short stacking energy: -297.457 Base-Backbone interact. energy: -1.074 local terms energy: -311.846211 where: bonds (distance) C4'-P energy: -54.394 bonds (distance) P-C4' energy: -58.588 flat angles C4'-P-C4' energy: -69.581 flat angles P-C4'-P energy: -42.278 tors. eta vs tors. theta energy: -87.006 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1225.109253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.109253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.509253 (E_RNA) where: Base-Base interactions energy: -726.601 where: short stacking energy: -277.757 Base-Backbone interact. energy: -2.116 local terms energy: -303.791786 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -61.902 flat angles C4'-P-C4' energy: -70.030 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -83.591 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1214.872632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.872632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.072632 (E_RNA) where: Base-Base interactions energy: -719.137 where: short stacking energy: -274.802 Base-Backbone interact. energy: 1.125 local terms energy: -297.060322 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -58.784 flat angles C4'-P-C4' energy: -67.021 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -82.985 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1106.943826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.943826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.143826 (E_RNA) where: Base-Base interactions energy: -636.061 where: short stacking energy: -253.166 Base-Backbone interact. energy: -3.751 local terms energy: -267.331331 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -55.136 flat angles P-C4'-P energy: -42.493 tors. eta vs tors. theta energy: -72.862 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1131.638920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.638920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.438920 (E_RNA) where: Base-Base interactions energy: -663.134 where: short stacking energy: -270.384 Base-Backbone interact. energy: 0.686 local terms energy: -272.990310 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -63.278 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -80.670 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1050.142946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.142946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.342946 (E_RNA) where: Base-Base interactions energy: -591.579 where: short stacking energy: -232.744 Base-Backbone interact. energy: -0.230 local terms energy: -258.533677 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -53.902 flat angles C4'-P-C4' energy: -54.582 flat angles P-C4'-P energy: -43.591 tors. eta vs tors. theta energy: -61.083 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1033.630672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.630672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.430672 (E_RNA) where: Base-Base interactions energy: -590.339 where: short stacking energy: -226.381 Base-Backbone interact. energy: 5.365 local terms energy: -252.456216 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -56.540 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -66.938 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -918.317014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.317014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.917015 (E_RNA) where: Base-Base interactions energy: -506.529 where: short stacking energy: -178.469 Base-Backbone interact. energy: 4.165 local terms energy: -230.553529 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -65.952 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1304.742097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.742097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.942097 (E_RNA) where: Base-Base interactions energy: -773.231 where: short stacking energy: -310.047 Base-Backbone interact. energy: -0.693 local terms energy: -331.017955 where: bonds (distance) C4'-P energy: -50.486 bonds (distance) P-C4' energy: -69.212 flat angles C4'-P-C4' energy: -69.963 flat angles P-C4'-P energy: -48.843 tors. eta vs tors. theta energy: -92.514 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1273.757517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.757517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.757517 (E_RNA) where: Base-Base interactions energy: -765.362 where: short stacking energy: -297.505 Base-Backbone interact. energy: -3.666 local terms energy: -306.729661 where: bonds (distance) C4'-P energy: -54.969 bonds (distance) P-C4' energy: -59.747 flat angles C4'-P-C4' energy: -59.098 flat angles P-C4'-P energy: -50.144 tors. eta vs tors. theta energy: -82.771 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1272.871906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.871906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.271906 (E_RNA) where: Base-Base interactions energy: -737.999 where: short stacking energy: -293.845 Base-Backbone interact. energy: -0.678 local terms energy: -332.594340 where: bonds (distance) C4'-P energy: -64.582 bonds (distance) P-C4' energy: -68.047 flat angles C4'-P-C4' energy: -74.838 flat angles P-C4'-P energy: -41.982 tors. eta vs tors. theta energy: -83.145 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1204.803882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.803882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.803882 (E_RNA) where: Base-Base interactions energy: -702.338 where: short stacking energy: -298.180 Base-Backbone interact. energy: 0.866 local terms energy: -305.330981 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -55.128 flat angles C4'-P-C4' energy: -69.909 flat angles P-C4'-P energy: -44.458 tors. eta vs tors. theta energy: -85.764 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1187.010683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.010683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.210683 (E_RNA) where: Base-Base interactions energy: -705.138 where: short stacking energy: -283.170 Base-Backbone interact. energy: -2.300 local terms energy: -279.773029 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -67.800 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -87.359 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1125.590607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.590607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.390607 (E_RNA) where: Base-Base interactions energy: -649.729 where: short stacking energy: -257.161 Base-Backbone interact. energy: -1.936 local terms energy: -277.726108 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -54.789 flat angles C4'-P-C4' energy: -65.473 flat angles P-C4'-P energy: -47.496 tors. eta vs tors. theta energy: -68.614 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1129.317341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.317341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.517341 (E_RNA) where: Base-Base interactions energy: -686.184 where: short stacking energy: -261.368 Base-Backbone interact. energy: 0.008 local terms energy: -252.341745 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -72.388 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1037.230855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.230855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.230855 (E_RNA) where: Base-Base interactions energy: -604.187 where: short stacking energy: -242.892 Base-Backbone interact. energy: -0.929 local terms energy: -234.115266 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -63.618 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1014.129108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.129108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.529108 (E_RNA) where: Base-Base interactions energy: -563.802 where: short stacking energy: -212.465 Base-Backbone interact. energy: -0.322 local terms energy: -248.405259 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -40.286 tors. eta vs tors. theta energy: -58.071 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -933.929135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.929135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.929135 (E_RNA) where: Base-Base interactions energy: -508.863 where: short stacking energy: -198.090 Base-Backbone interact. energy: -0.764 local terms energy: -235.302227 where: bonds (distance) C4'-P energy: -61.570 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1310.229345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.229345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.829345 (E_RNA) where: Base-Base interactions energy: -768.979 where: short stacking energy: -306.189 Base-Backbone interact. energy: -0.898 local terms energy: -345.952006 where: bonds (distance) C4'-P energy: -60.249 bonds (distance) P-C4' energy: -60.444 flat angles C4'-P-C4' energy: -77.401 flat angles P-C4'-P energy: -52.879 tors. eta vs tors. theta energy: -94.979 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1287.596115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.596115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.796115 (E_RNA) where: Base-Base interactions energy: -760.686 where: short stacking energy: -298.436 Base-Backbone interact. energy: -2.169 local terms energy: -324.940904 where: bonds (distance) C4'-P energy: -56.680 bonds (distance) P-C4' energy: -65.143 flat angles C4'-P-C4' energy: -74.225 flat angles P-C4'-P energy: -44.674 tors. eta vs tors. theta energy: -84.219 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1260.163977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.163977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.763977 (E_RNA) where: Base-Base interactions energy: -750.455 where: short stacking energy: -310.101 Base-Backbone interact. energy: -2.604 local terms energy: -312.705034 where: bonds (distance) C4'-P energy: -57.448 bonds (distance) P-C4' energy: -56.334 flat angles C4'-P-C4' energy: -61.217 flat angles P-C4'-P energy: -51.308 tors. eta vs tors. theta energy: -86.398 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1225.073451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.073451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.073451 (E_RNA) where: Base-Base interactions energy: -724.935 where: short stacking energy: -292.626 Base-Backbone interact. energy: -2.087 local terms energy: -300.051708 where: bonds (distance) C4'-P energy: -54.171 bonds (distance) P-C4' energy: -61.030 flat angles C4'-P-C4' energy: -59.644 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -83.637 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1183.734021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.734021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.734021 (E_RNA) where: Base-Base interactions energy: -693.664 where: short stacking energy: -276.092 Base-Backbone interact. energy: 4.016 local terms energy: -296.085629 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -59.429 flat angles C4'-P-C4' energy: -65.332 flat angles P-C4'-P energy: -44.130 tors. eta vs tors. theta energy: -77.219 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1142.873770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.873770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.673770 (E_RNA) where: Base-Base interactions energy: -654.711 where: short stacking energy: -268.608 Base-Backbone interact. energy: 0.167 local terms energy: -292.129733 where: bonds (distance) C4'-P energy: -54.639 bonds (distance) P-C4' energy: -60.091 flat angles C4'-P-C4' energy: -63.590 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -76.368 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1126.946229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.946229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.146229 (E_RNA) where: Base-Base interactions energy: -632.722 where: short stacking energy: -255.890 Base-Backbone interact. energy: 4.338 local terms energy: -298.762858 where: bonds (distance) C4'-P energy: -66.008 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -66.430 flat angles P-C4'-P energy: -45.562 tors. eta vs tors. theta energy: -71.016 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1036.597450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.597450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.397450 (E_RNA) where: Base-Base interactions energy: -588.261 where: short stacking energy: -247.342 Base-Backbone interact. energy: -0.749 local terms energy: -251.387660 where: bonds (distance) C4'-P energy: -53.480 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -53.640 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -57.982 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1001.797311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.797311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.797311 (E_RNA) where: Base-Base interactions energy: -554.032 where: short stacking energy: -216.260 Base-Backbone interact. energy: 1.438 local terms energy: -251.203135 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -59.634 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -53.841 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -937.503630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.503630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.103630 (E_RNA) where: Base-Base interactions energy: -537.232 where: short stacking energy: -216.107 Base-Backbone interact. energy: 0.269 local terms energy: -215.141399 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -53.301 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1312.705070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.705070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.905070 (E_RNA) where: Base-Base interactions energy: -773.683 where: short stacking energy: -327.184 Base-Backbone interact. energy: -1.745 local terms energy: -337.477421 where: bonds (distance) C4'-P energy: -60.658 bonds (distance) P-C4' energy: -63.281 flat angles C4'-P-C4' energy: -65.648 flat angles P-C4'-P energy: -52.149 tors. eta vs tors. theta energy: -95.741 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1288.335139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.335139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.535139 (E_RNA) where: Base-Base interactions energy: -760.932 where: short stacking energy: -322.678 Base-Backbone interact. energy: -0.120 local terms energy: -327.482853 where: bonds (distance) C4'-P energy: -51.945 bonds (distance) P-C4' energy: -65.116 flat angles C4'-P-C4' energy: -70.227 flat angles P-C4'-P energy: -49.263 tors. eta vs tors. theta energy: -90.932 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1272.453114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.453114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.453114 (E_RNA) where: Base-Base interactions energy: -762.725 where: short stacking energy: -286.937 Base-Backbone interact. energy: -1.605 local terms energy: -310.122725 where: bonds (distance) C4'-P energy: -58.246 bonds (distance) P-C4' energy: -60.206 flat angles C4'-P-C4' energy: -70.667 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -80.050 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1228.118639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.118639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.318639 (E_RNA) where: Base-Base interactions energy: -727.300 where: short stacking energy: -296.018 Base-Backbone interact. energy: 0.267 local terms energy: -301.285102 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -61.017 flat angles C4'-P-C4' energy: -64.109 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -88.159 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1195.734314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.734314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.134314 (E_RNA) where: Base-Base interactions energy: -698.273 where: short stacking energy: -276.484 Base-Backbone interact. energy: 1.131 local terms energy: -296.992913 where: bonds (distance) C4'-P energy: -59.702 bonds (distance) P-C4' energy: -66.349 flat angles C4'-P-C4' energy: -59.275 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -74.208 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1116.144896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.144896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.744896 (E_RNA) where: Base-Base interactions energy: -650.921 where: short stacking energy: -276.006 Base-Backbone interact. energy: -0.128 local terms energy: -270.695019 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -62.941 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -72.492 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1104.628620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.628620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.628620 (E_RNA) where: Base-Base interactions energy: -635.674 where: short stacking energy: -264.914 Base-Backbone interact. energy: -1.376 local terms energy: -269.578793 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -58.377 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -76.967 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1042.493187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.493187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.093187 (E_RNA) where: Base-Base interactions energy: -595.127 where: short stacking energy: -247.918 Base-Backbone interact. energy: -0.650 local terms energy: -252.316684 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -63.293 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -57.455 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1049.079547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.079547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.079547 (E_RNA) where: Base-Base interactions energy: -570.139 where: short stacking energy: -243.009 Base-Backbone interact. energy: -2.514 local terms energy: -278.426688 where: bonds (distance) C4'-P energy: -63.866 bonds (distance) P-C4' energy: -53.520 flat angles C4'-P-C4' energy: -65.972 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -68.696 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -971.918711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.918711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.118711 (E_RNA) where: Base-Base interactions energy: -553.080 where: short stacking energy: -223.984 Base-Backbone interact. energy: 2.587 local terms energy: -230.625346 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -54.765 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -54.072 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1334.208978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.208978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.008978 (E_RNA) where: Base-Base interactions energy: -787.617 where: short stacking energy: -318.944 Base-Backbone interact. energy: -0.678 local terms energy: -349.713583 where: bonds (distance) C4'-P energy: -70.518 bonds (distance) P-C4' energy: -62.936 flat angles C4'-P-C4' energy: -70.786 flat angles P-C4'-P energy: -50.380 tors. eta vs tors. theta energy: -95.093 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1305.810553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.810553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.210553 (E_RNA) where: Base-Base interactions energy: -771.862 where: short stacking energy: -331.555 Base-Backbone interact. energy: -2.142 local terms energy: -330.206587 where: bonds (distance) C4'-P energy: -54.932 bonds (distance) P-C4' energy: -65.121 flat angles C4'-P-C4' energy: -66.227 flat angles P-C4'-P energy: -45.063 tors. eta vs tors. theta energy: -98.864 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1284.192933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.192933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.592933 (E_RNA) where: Base-Base interactions energy: -771.916 where: short stacking energy: -321.017 Base-Backbone interact. energy: -0.601 local terms energy: -310.076127 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -57.829 flat angles C4'-P-C4' energy: -67.177 flat angles P-C4'-P energy: -49.871 tors. eta vs tors. theta energy: -89.202 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1226.916832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.916832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.116832 (E_RNA) where: Base-Base interactions energy: -732.958 where: short stacking energy: -294.338 Base-Backbone interact. energy: -0.895 local terms energy: -293.263852 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -64.496 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -87.310 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1208.551646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.551646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.551646 (E_RNA) where: Base-Base interactions energy: -701.724 where: short stacking energy: -281.271 Base-Backbone interact. energy: -1.152 local terms energy: -307.676091 where: bonds (distance) C4'-P energy: -49.453 bonds (distance) P-C4' energy: -53.727 flat angles C4'-P-C4' energy: -71.440 flat angles P-C4'-P energy: -46.135 tors. eta vs tors. theta energy: -86.921 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1092.589871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.589871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.789871 (E_RNA) where: Base-Base interactions energy: -617.424 where: short stacking energy: -252.762 Base-Backbone interact. energy: 0.796 local terms energy: -276.162098 where: bonds (distance) C4'-P energy: -61.965 bonds (distance) P-C4' energy: -54.598 flat angles C4'-P-C4' energy: -60.361 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -59.143 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1074.879834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.879834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.879834 (E_RNA) where: Base-Base interactions energy: -600.771 where: short stacking energy: -255.554 Base-Backbone interact. energy: 0.907 local terms energy: -277.015498 where: bonds (distance) C4'-P energy: -54.923 bonds (distance) P-C4' energy: -62.678 flat angles C4'-P-C4' energy: -57.471 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -67.409 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1032.511926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.511926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.511926 (E_RNA) where: Base-Base interactions energy: -584.147 where: short stacking energy: -248.781 Base-Backbone interact. energy: -0.024 local terms energy: -250.340745 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -63.152 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -998.255493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.255493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.255493 (E_RNA) where: Base-Base interactions energy: -562.801 where: short stacking energy: -218.189 Base-Backbone interact. energy: 0.324 local terms energy: -237.778650 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -55.160 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -41.283 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -974.037769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.037769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.837769 (E_RNA) where: Base-Base interactions energy: -550.083 where: short stacking energy: -219.961 Base-Backbone interact. energy: 0.343 local terms energy: -228.097992 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -55.489 flat angles C4'-P-C4' energy: -63.336 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1323.100539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.100539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.500539 (E_RNA) where: Base-Base interactions energy: -788.156 where: short stacking energy: -322.578 Base-Backbone interact. energy: -1.396 local terms energy: -340.947994 where: bonds (distance) C4'-P energy: -61.991 bonds (distance) P-C4' energy: -64.862 flat angles C4'-P-C4' energy: -74.760 flat angles P-C4'-P energy: -44.413 tors. eta vs tors. theta energy: -94.922 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1289.883838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.883838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.883838 (E_RNA) where: Base-Base interactions energy: -774.427 where: short stacking energy: -325.414 Base-Backbone interact. energy: -1.357 local terms energy: -316.100009 where: bonds (distance) C4'-P energy: -56.582 bonds (distance) P-C4' energy: -56.124 flat angles C4'-P-C4' energy: -71.513 flat angles P-C4'-P energy: -44.127 tors. eta vs tors. theta energy: -87.754 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1271.185077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.185077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.585077 (E_RNA) where: Base-Base interactions energy: -760.174 where: short stacking energy: -322.255 Base-Backbone interact. energy: -0.537 local terms energy: -317.873680 where: bonds (distance) C4'-P energy: -49.381 bonds (distance) P-C4' energy: -65.378 flat angles C4'-P-C4' energy: -67.360 flat angles P-C4'-P energy: -44.145 tors. eta vs tors. theta energy: -91.610 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1268.555273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.555273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.155273 (E_RNA) where: Base-Base interactions energy: -756.504 where: short stacking energy: -328.885 Base-Backbone interact. energy: -0.467 local terms energy: -317.183433 where: bonds (distance) C4'-P energy: -61.106 bonds (distance) P-C4' energy: -54.161 flat angles C4'-P-C4' energy: -70.252 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -95.743 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1194.872892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.872892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.072892 (E_RNA) where: Base-Base interactions energy: -702.123 where: short stacking energy: -281.891 Base-Backbone interact. energy: -1.853 local terms energy: -291.096482 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -54.433 flat angles C4'-P-C4' energy: -61.473 flat angles P-C4'-P energy: -41.900 tors. eta vs tors. theta energy: -88.609 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1082.929238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.929238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.129238 (E_RNA) where: Base-Base interactions energy: -633.793 where: short stacking energy: -259.605 Base-Backbone interact. energy: 0.269 local terms energy: -249.605980 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -52.086 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -55.267 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1078.446089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.446089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.046089 (E_RNA) where: Base-Base interactions energy: -623.393 where: short stacking energy: -247.647 Base-Backbone interact. energy: -2.435 local terms energy: -258.218280 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -62.668 flat angles C4'-P-C4' energy: -62.713 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -53.575 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1017.236998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.236998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.436998 (E_RNA) where: Base-Base interactions energy: -575.570 where: short stacking energy: -230.531 Base-Backbone interact. energy: -1.341 local terms energy: -240.526527 where: bonds (distance) C4'-P energy: -54.069 bonds (distance) P-C4' energy: -59.509 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -55.380 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -977.695876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.695876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.695876 (E_RNA) where: Base-Base interactions energy: -563.886 where: short stacking energy: -228.451 Base-Backbone interact. energy: -2.223 local terms energy: -222.586868 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -58.403 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1004.235197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.235197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.635197 (E_RNA) where: Base-Base interactions energy: -556.344 where: short stacking energy: -220.437 Base-Backbone interact. energy: -1.462 local terms energy: -244.829002 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -58.130 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -60.228 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1312.301693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.301693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.501693 (E_RNA) where: Base-Base interactions energy: -775.424 where: short stacking energy: -319.456 Base-Backbone interact. energy: -2.871 local terms energy: -334.207157 where: bonds (distance) C4'-P energy: -57.499 bonds (distance) P-C4' energy: -71.810 flat angles C4'-P-C4' energy: -66.559 flat angles P-C4'-P energy: -43.176 tors. eta vs tors. theta energy: -95.163 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1292.874376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.874376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.074376 (E_RNA) where: Base-Base interactions energy: -779.731 where: short stacking energy: -323.691 Base-Backbone interact. energy: 1.020 local terms energy: -314.362758 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -62.372 flat angles C4'-P-C4' energy: -72.322 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -88.788 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1282.247185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.247185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.647185 (E_RNA) where: Base-Base interactions energy: -762.998 where: short stacking energy: -310.066 Base-Backbone interact. energy: -0.742 local terms energy: -316.907066 where: bonds (distance) C4'-P energy: -56.303 bonds (distance) P-C4' energy: -57.823 flat angles C4'-P-C4' energy: -68.947 flat angles P-C4'-P energy: -43.179 tors. eta vs tors. theta energy: -90.655 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1233.066158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.066158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.866158 (E_RNA) where: Base-Base interactions energy: -746.148 where: short stacking energy: -311.636 Base-Backbone interact. energy: -1.047 local terms energy: -298.671790 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -65.390 flat angles P-C4'-P energy: -42.842 tors. eta vs tors. theta energy: -85.522 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1194.569411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.569411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.169411 (E_RNA) where: Base-Base interactions energy: -718.703 where: short stacking energy: -294.506 Base-Backbone interact. energy: 0.504 local terms energy: -281.970055 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -84.764 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1113.354761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.354761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.354761 (E_RNA) where: Base-Base interactions energy: -647.557 where: short stacking energy: -263.139 Base-Backbone interact. energy: -0.303 local terms energy: -276.494698 where: bonds (distance) C4'-P energy: -57.785 bonds (distance) P-C4' energy: -58.354 flat angles C4'-P-C4' energy: -63.006 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -64.078 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1077.401077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.401077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.801077 (E_RNA) where: Base-Base interactions energy: -613.027 where: short stacking energy: -231.631 Base-Backbone interact. energy: -1.377 local terms energy: -270.397141 where: bonds (distance) C4'-P energy: -55.728 bonds (distance) P-C4' energy: -53.031 flat angles C4'-P-C4' energy: -59.244 flat angles P-C4'-P energy: -41.797 tors. eta vs tors. theta energy: -60.597 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -971.930348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.930348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.330348 (E_RNA) where: Base-Base interactions energy: -548.270 where: short stacking energy: -228.018 Base-Backbone interact. energy: -0.470 local terms energy: -239.590544 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -61.884 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1000.242796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.242796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.442796 (E_RNA) where: Base-Base interactions energy: -555.113 where: short stacking energy: -211.780 Base-Backbone interact. energy: -0.143 local terms energy: -245.186612 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -58.858 flat angles C4'-P-C4' energy: -57.404 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -979.057626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.057626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.457626 (E_RNA) where: Base-Base interactions energy: -550.728 where: short stacking energy: -221.768 Base-Backbone interact. energy: -0.678 local terms energy: -235.051498 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1323.008634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.008634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.608634 (E_RNA) where: Base-Base interactions energy: -791.407 where: short stacking energy: -313.514 Base-Backbone interact. energy: 0.134 local terms energy: -337.335492 where: bonds (distance) C4'-P energy: -50.868 bonds (distance) P-C4' energy: -64.732 flat angles C4'-P-C4' energy: -71.404 flat angles P-C4'-P energy: -57.232 tors. eta vs tors. theta energy: -93.099 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1301.500055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.500055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.900055 (E_RNA) where: Base-Base interactions energy: -767.026 where: short stacking energy: -330.060 Base-Backbone interact. energy: -1.253 local terms energy: -331.621156 where: bonds (distance) C4'-P energy: -64.153 bonds (distance) P-C4' energy: -58.063 flat angles C4'-P-C4' energy: -63.064 flat angles P-C4'-P energy: -48.384 tors. eta vs tors. theta energy: -97.956 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1273.119718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.119718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.919718 (E_RNA) where: Base-Base interactions energy: -758.609 where: short stacking energy: -320.718 Base-Backbone interact. energy: -0.717 local terms energy: -317.593649 where: bonds (distance) C4'-P energy: -50.919 bonds (distance) P-C4' energy: -62.049 flat angles C4'-P-C4' energy: -62.600 flat angles P-C4'-P energy: -51.418 tors. eta vs tors. theta energy: -90.608 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1240.069904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.069904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.469904 (E_RNA) where: Base-Base interactions energy: -721.189 where: short stacking energy: -312.991 Base-Backbone interact. energy: 0.069 local terms energy: -317.349831 where: bonds (distance) C4'-P energy: -53.471 bonds (distance) P-C4' energy: -63.306 flat angles C4'-P-C4' energy: -68.473 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -89.419 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1187.919324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.919324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.119324 (E_RNA) where: Base-Base interactions energy: -721.443 where: short stacking energy: -284.537 Base-Backbone interact. energy: 1.139 local terms energy: -276.815610 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -51.450 flat angles C4'-P-C4' energy: -68.024 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -75.636 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1095.577509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.577509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.777509 (E_RNA) where: Base-Base interactions energy: -613.540 where: short stacking energy: -251.548 Base-Backbone interact. energy: -2.620 local terms energy: -279.617369 where: bonds (distance) C4'-P energy: -54.722 bonds (distance) P-C4' energy: -64.370 flat angles C4'-P-C4' energy: -62.703 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -60.597 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1080.281134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.281134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.481134 (E_RNA) where: Base-Base interactions energy: -613.633 where: short stacking energy: -237.237 Base-Backbone interact. energy: -0.604 local terms energy: -266.244058 where: bonds (distance) C4'-P energy: -55.442 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -60.615 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -59.778 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1008.331011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.331011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.331011 (E_RNA) where: Base-Base interactions energy: -577.624 where: short stacking energy: -230.518 Base-Backbone interact. energy: 3.562 local terms energy: -245.268125 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -65.280 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -990.888286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.888286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.688286 (E_RNA) where: Base-Base interactions energy: -570.695 where: short stacking energy: -217.994 Base-Backbone interact. energy: 2.208 local terms energy: -226.200773 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -58.121 flat angles C4'-P-C4' energy: -57.553 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -996.166257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.166257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.966257 (E_RNA) where: Base-Base interactions energy: -567.547 where: short stacking energy: -235.027 Base-Backbone interact. energy: -1.458 local terms energy: -230.961136 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -58.362 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -56.975 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1326.225131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.225131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.625131 (E_RNA) where: Base-Base interactions energy: -801.421 where: short stacking energy: -300.310 Base-Backbone interact. energy: -0.342 local terms energy: -322.861254 where: bonds (distance) C4'-P energy: -60.584 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -70.448 flat angles P-C4'-P energy: -43.959 tors. eta vs tors. theta energy: -90.660 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1288.404913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.404913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.604913 (E_RNA) where: Base-Base interactions energy: -750.810 where: short stacking energy: -307.393 Base-Backbone interact. energy: -1.349 local terms energy: -336.445041 where: bonds (distance) C4'-P energy: -58.803 bonds (distance) P-C4' energy: -66.109 flat angles C4'-P-C4' energy: -73.294 flat angles P-C4'-P energy: -46.187 tors. eta vs tors. theta energy: -92.052 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1249.757629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.757629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.757629 (E_RNA) where: Base-Base interactions energy: -729.896 where: short stacking energy: -302.625 Base-Backbone interact. energy: -2.641 local terms energy: -319.220071 where: bonds (distance) C4'-P energy: -61.523 bonds (distance) P-C4' energy: -57.686 flat angles C4'-P-C4' energy: -65.587 flat angles P-C4'-P energy: -52.327 tors. eta vs tors. theta energy: -82.097 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1231.770468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.770468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.970468 (E_RNA) where: Base-Base interactions energy: -745.128 where: short stacking energy: -293.173 Base-Backbone interact. energy: 0.329 local terms energy: -287.171349 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -56.401 flat angles C4'-P-C4' energy: -61.277 flat angles P-C4'-P energy: -43.821 tors. eta vs tors. theta energy: -84.194 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1210.808751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.808751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.408751 (E_RNA) where: Base-Base interactions energy: -706.505 where: short stacking energy: -285.279 Base-Backbone interact. energy: -0.230 local terms energy: -309.673480 where: bonds (distance) C4'-P energy: -56.326 bonds (distance) P-C4' energy: -66.656 flat angles C4'-P-C4' energy: -60.288 flat angles P-C4'-P energy: -43.025 tors. eta vs tors. theta energy: -83.379 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1121.094743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.094743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.094743 (E_RNA) where: Base-Base interactions energy: -646.606 where: short stacking energy: -268.683 Base-Backbone interact. energy: 0.660 local terms energy: -277.149038 where: bonds (distance) C4'-P energy: -53.150 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -63.165 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -77.490 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1072.127154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.127154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.127154 (E_RNA) where: Base-Base interactions energy: -607.141 where: short stacking energy: -255.479 Base-Backbone interact. energy: -1.200 local terms energy: -265.786303 where: bonds (distance) C4'-P energy: -49.233 bonds (distance) P-C4' energy: -59.541 flat angles C4'-P-C4' energy: -57.210 flat angles P-C4'-P energy: -38.431 tors. eta vs tors. theta energy: -61.373 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1017.558075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.558075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.358075 (E_RNA) where: Base-Base interactions energy: -570.760 where: short stacking energy: -231.128 Base-Backbone interact. energy: -1.002 local terms energy: -249.596184 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -64.716 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -980.530221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.530221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.330221 (E_RNA) where: Base-Base interactions energy: -568.304 where: short stacking energy: -213.810 Base-Backbone interact. energy: 1.032 local terms energy: -217.058702 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -54.516 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -983.468013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.468013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.468013 (E_RNA) where: Base-Base interactions energy: -545.567 where: short stacking energy: -215.517 Base-Backbone interact. energy: 0.865 local terms energy: -240.765825 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -59.216 flat angles P-C4'-P energy: -42.825 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1332.773940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.773940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.973940 (E_RNA) where: Base-Base interactions energy: -796.782 where: short stacking energy: -323.370 Base-Backbone interact. energy: -3.856 local terms energy: -332.336106 where: bonds (distance) C4'-P energy: -63.703 bonds (distance) P-C4' energy: -59.263 flat angles C4'-P-C4' energy: -69.010 flat angles P-C4'-P energy: -45.442 tors. eta vs tors. theta energy: -94.917 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1284.987651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.987651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.187651 (E_RNA) where: Base-Base interactions energy: -754.009 where: short stacking energy: -309.941 Base-Backbone interact. energy: -0.492 local terms energy: -330.686865 where: bonds (distance) C4'-P energy: -62.062 bonds (distance) P-C4' energy: -62.469 flat angles C4'-P-C4' energy: -63.807 flat angles P-C4'-P energy: -49.656 tors. eta vs tors. theta energy: -92.693 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1249.601951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.601951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.401951 (E_RNA) where: Base-Base interactions energy: -745.658 where: short stacking energy: -311.839 Base-Backbone interact. energy: 0.062 local terms energy: -307.806088 where: bonds (distance) C4'-P energy: -64.313 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -63.893 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -85.527 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1234.423227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.423227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.023227 (E_RNA) where: Base-Base interactions energy: -755.960 where: short stacking energy: -297.578 Base-Backbone interact. energy: 1.117 local terms energy: -285.179636 where: bonds (distance) C4'-P energy: -51.769 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -60.035 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -86.654 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1201.374717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.374717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.574717 (E_RNA) where: Base-Base interactions energy: -703.256 where: short stacking energy: -283.765 Base-Backbone interact. energy: -0.891 local terms energy: -297.427844 where: bonds (distance) C4'-P energy: -57.652 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -63.984 flat angles P-C4'-P energy: -39.565 tors. eta vs tors. theta energy: -79.245 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1089.027107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.027107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.827107 (E_RNA) where: Base-Base interactions energy: -634.940 where: short stacking energy: -269.355 Base-Backbone interact. energy: -1.139 local terms energy: -256.748453 where: bonds (distance) C4'-P energy: -52.420 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -58.484 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -65.261 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1091.733280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.733280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.933280 (E_RNA) where: Base-Base interactions energy: -621.902 where: short stacking energy: -240.804 Base-Backbone interact. energy: 0.954 local terms energy: -270.985813 where: bonds (distance) C4'-P energy: -60.774 bonds (distance) P-C4' energy: -55.785 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -42.383 tors. eta vs tors. theta energy: -63.059 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1059.969800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.969800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.369800 (E_RNA) where: Base-Base interactions energy: -607.119 where: short stacking energy: -242.775 Base-Backbone interact. energy: 0.157 local terms energy: -251.408417 where: bonds (distance) C4'-P energy: -51.431 bonds (distance) P-C4' energy: -59.784 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -57.036 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1026.411921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.411921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.211921 (E_RNA) where: Base-Base interactions energy: -579.476 where: short stacking energy: -246.693 Base-Backbone interact. energy: -1.416 local terms energy: -249.320264 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -49.971 flat angles C4'-P-C4' energy: -54.257 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -59.518 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -930.668916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.668916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.068916 (E_RNA) where: Base-Base interactions energy: -516.542 where: short stacking energy: -201.180 Base-Backbone interact. energy: -0.945 local terms energy: -220.582111 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -36.599 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1317.171655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.171655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.171655 (E_RNA) where: Base-Base interactions energy: -792.589 where: short stacking energy: -320.636 Base-Backbone interact. energy: -0.921 local terms energy: -325.660759 where: bonds (distance) C4'-P energy: -51.725 bonds (distance) P-C4' energy: -68.878 flat angles C4'-P-C4' energy: -68.354 flat angles P-C4'-P energy: -46.183 tors. eta vs tors. theta energy: -90.521 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1311.687719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.687719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.687719 (E_RNA) where: Base-Base interactions energy: -786.060 where: short stacking energy: -321.603 Base-Backbone interact. energy: -0.125 local terms energy: -327.502881 where: bonds (distance) C4'-P energy: -63.193 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -70.232 flat angles P-C4'-P energy: -43.795 tors. eta vs tors. theta energy: -96.009 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1261.880631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.880631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.880631 (E_RNA) where: Base-Base interactions energy: -754.779 where: short stacking energy: -282.808 Base-Backbone interact. energy: -0.561 local terms energy: -308.540630 where: bonds (distance) C4'-P energy: -58.508 bonds (distance) P-C4' energy: -57.457 flat angles C4'-P-C4' energy: -69.352 flat angles P-C4'-P energy: -37.408 tors. eta vs tors. theta energy: -85.816 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1230.810663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.810663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.610663 (E_RNA) where: Base-Base interactions energy: -741.403 where: short stacking energy: -287.597 Base-Backbone interact. energy: -1.349 local terms energy: -291.858763 where: bonds (distance) C4'-P energy: -52.771 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -66.640 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -80.614 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1191.335609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.335609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.935609 (E_RNA) where: Base-Base interactions energy: -697.794 where: short stacking energy: -273.206 Base-Backbone interact. energy: -0.667 local terms energy: -298.474758 where: bonds (distance) C4'-P energy: -56.685 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -57.922 flat angles P-C4'-P energy: -44.336 tors. eta vs tors. theta energy: -85.657 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1105.379614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.379614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.779614 (E_RNA) where: Base-Base interactions energy: -621.856 where: short stacking energy: -236.686 Base-Backbone interact. energy: -0.122 local terms energy: -281.801119 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -62.435 flat angles C4'-P-C4' energy: -66.920 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -63.580 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1076.571795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.571795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.571795 (E_RNA) where: Base-Base interactions energy: -614.052 where: short stacking energy: -241.333 Base-Backbone interact. energy: -4.054 local terms energy: -260.465773 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -55.533 flat angles C4'-P-C4' energy: -58.498 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -66.744 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1062.565893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.565893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.965893 (E_RNA) where: Base-Base interactions energy: -605.998 where: short stacking energy: -232.574 Base-Backbone interact. energy: 0.021 local terms energy: -254.989264 where: bonds (distance) C4'-P energy: -49.851 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -50.801 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -61.833 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1041.731778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.731778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.331778 (E_RNA) where: Base-Base interactions energy: -589.946 where: short stacking energy: -240.337 Base-Backbone interact. energy: -2.207 local terms energy: -255.179635 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -48.526 tors. eta vs tors. theta energy: -69.504 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -946.704215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.704215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.504215 (E_RNA) where: Base-Base interactions energy: -537.648 where: short stacking energy: -212.347 Base-Backbone interact. energy: -0.573 local terms energy: -221.283522 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -55.212 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1301.648745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.648745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.048745 (E_RNA) where: Base-Base interactions energy: -763.645 where: short stacking energy: -303.653 Base-Backbone interact. energy: -3.020 local terms energy: -333.383642 where: bonds (distance) C4'-P energy: -57.811 bonds (distance) P-C4' energy: -60.622 flat angles C4'-P-C4' energy: -69.327 flat angles P-C4'-P energy: -53.522 tors. eta vs tors. theta energy: -92.101 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1316.763109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.763109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.163109 (E_RNA) where: Base-Base interactions energy: -764.053 where: short stacking energy: -320.206 Base-Backbone interact. energy: -0.899 local terms energy: -350.210683 where: bonds (distance) C4'-P energy: -61.306 bonds (distance) P-C4' energy: -62.747 flat angles C4'-P-C4' energy: -74.737 flat angles P-C4'-P energy: -54.639 tors. eta vs tors. theta energy: -96.781 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1256.678660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.678660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.678660 (E_RNA) where: Base-Base interactions energy: -753.468 where: short stacking energy: -296.748 Base-Backbone interact. energy: -1.788 local terms energy: -303.423038 where: bonds (distance) C4'-P energy: -54.205 bonds (distance) P-C4' energy: -57.168 flat angles C4'-P-C4' energy: -62.179 flat angles P-C4'-P energy: -42.487 tors. eta vs tors. theta energy: -87.384 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1263.034309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.034309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.234309 (E_RNA) where: Base-Base interactions energy: -748.061 where: short stacking energy: -312.388 Base-Backbone interact. energy: -0.913 local terms energy: -314.260265 where: bonds (distance) C4'-P energy: -55.663 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -71.982 flat angles P-C4'-P energy: -51.305 tors. eta vs tors. theta energy: -84.373 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1191.812934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.812934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.412934 (E_RNA) where: Base-Base interactions energy: -706.103 where: short stacking energy: -295.913 Base-Backbone interact. energy: -1.409 local terms energy: -289.900092 where: bonds (distance) C4'-P energy: -57.636 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -57.252 flat angles P-C4'-P energy: -48.008 tors. eta vs tors. theta energy: -79.440 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1142.797948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.797948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.997948 (E_RNA) where: Base-Base interactions energy: -639.411 where: short stacking energy: -267.079 Base-Backbone interact. energy: -1.601 local terms energy: -301.986258 where: bonds (distance) C4'-P energy: -69.644 bonds (distance) P-C4' energy: -56.248 flat angles C4'-P-C4' energy: -59.954 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -77.351 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1110.182070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.182070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.582070 (E_RNA) where: Base-Base interactions energy: -640.664 where: short stacking energy: -253.438 Base-Backbone interact. energy: -2.619 local terms energy: -274.298591 where: bonds (distance) C4'-P energy: -52.693 bonds (distance) P-C4' energy: -54.120 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -46.377 tors. eta vs tors. theta energy: -67.686 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1061.300049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.300049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.700049 (E_RNA) where: Base-Base interactions energy: -601.011 where: short stacking energy: -247.914 Base-Backbone interact. energy: -2.723 local terms energy: -255.965832 where: bonds (distance) C4'-P energy: -51.124 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -38.351 tors. eta vs tors. theta energy: -60.808 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1037.292715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.292715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.692715 (E_RNA) where: Base-Base interactions energy: -590.641 where: short stacking energy: -221.400 Base-Backbone interact. energy: 0.195 local terms energy: -254.246292 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -57.123 flat angles P-C4'-P energy: -45.345 tors. eta vs tors. theta energy: -63.683 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -936.402055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.402055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.202055 (E_RNA) where: Base-Base interactions energy: -515.048 where: short stacking energy: -195.134 Base-Backbone interact. energy: -1.252 local terms energy: -223.901458 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -44.423 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1321.901233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.901233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.301233 (E_RNA) where: Base-Base interactions energy: -780.778 where: short stacking energy: -316.515 Base-Backbone interact. energy: -1.796 local terms energy: -337.727582 where: bonds (distance) C4'-P energy: -66.505 bonds (distance) P-C4' energy: -61.049 flat angles C4'-P-C4' energy: -69.405 flat angles P-C4'-P energy: -48.189 tors. eta vs tors. theta energy: -92.579 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1297.294756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.294756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.494756 (E_RNA) where: Base-Base interactions energy: -770.466 where: short stacking energy: -320.401 Base-Backbone interact. energy: -1.613 local terms energy: -325.416125 where: bonds (distance) C4'-P energy: -58.150 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -78.163 flat angles P-C4'-P energy: -42.323 tors. eta vs tors. theta energy: -94.984 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1247.532088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.532088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.732088 (E_RNA) where: Base-Base interactions energy: -735.685 where: short stacking energy: -297.031 Base-Backbone interact. energy: -1.168 local terms energy: -310.878933 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -59.473 flat angles C4'-P-C4' energy: -71.536 flat angles P-C4'-P energy: -50.237 tors. eta vs tors. theta energy: -80.216 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1242.774673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.774673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.374673 (E_RNA) where: Base-Base interactions energy: -750.300 where: short stacking energy: -302.492 Base-Backbone interact. energy: -0.249 local terms energy: -297.826351 where: bonds (distance) C4'-P energy: -55.543 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -65.764 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -82.735 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1204.095904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.095904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.495904 (E_RNA) where: Base-Base interactions energy: -713.059 where: short stacking energy: -271.704 Base-Backbone interact. energy: -1.038 local terms energy: -288.398696 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -62.214 flat angles P-C4'-P energy: -43.699 tors. eta vs tors. theta energy: -85.004 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1130.532743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.532743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.732743 (E_RNA) where: Base-Base interactions energy: -637.920 where: short stacking energy: -272.616 Base-Backbone interact. energy: -0.276 local terms energy: -292.536950 where: bonds (distance) C4'-P energy: -52.667 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -62.568 flat angles P-C4'-P energy: -51.166 tors. eta vs tors. theta energy: -75.981 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1063.458018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.458018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.858018 (E_RNA) where: Base-Base interactions energy: -631.172 where: short stacking energy: -248.158 Base-Backbone interact. energy: 0.680 local terms energy: -240.365236 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -52.394 flat angles C4'-P-C4' energy: -61.505 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -58.733 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1041.485568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.485568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.285568 (E_RNA) where: Base-Base interactions energy: -601.883 where: short stacking energy: -226.320 Base-Backbone interact. energy: -0.810 local terms energy: -242.592331 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -54.634 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1017.009964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.009964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.009964 (E_RNA) where: Base-Base interactions energy: -564.103 where: short stacking energy: -222.672 Base-Backbone interact. energy: -1.453 local terms energy: -253.454024 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -58.903 flat angles P-C4'-P energy: -42.250 tors. eta vs tors. theta energy: -52.973 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -917.931149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.931149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.731149 (E_RNA) where: Base-Base interactions energy: -506.960 where: short stacking energy: -193.079 Base-Backbone interact. energy: 5.389 local terms energy: -229.160680 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -53.310 flat angles C4'-P-C4' energy: -59.994 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1331.882481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.882481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.882481 (E_RNA) where: Base-Base interactions energy: -808.214 where: short stacking energy: -314.786 Base-Backbone interact. energy: 1.909 local terms energy: -327.577689 where: bonds (distance) C4'-P energy: -56.139 bonds (distance) P-C4' energy: -67.821 flat angles C4'-P-C4' energy: -63.879 flat angles P-C4'-P energy: -45.899 tors. eta vs tors. theta energy: -93.840 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1271.723199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.723199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.123199 (E_RNA) where: Base-Base interactions energy: -739.897 where: short stacking energy: -312.620 Base-Backbone interact. energy: -0.987 local terms energy: -329.239059 where: bonds (distance) C4'-P energy: -58.101 bonds (distance) P-C4' energy: -68.236 flat angles C4'-P-C4' energy: -64.912 flat angles P-C4'-P energy: -50.286 tors. eta vs tors. theta energy: -87.704 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1277.945887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.945887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.945887 (E_RNA) where: Base-Base interactions energy: -772.963 where: short stacking energy: -306.961 Base-Backbone interact. energy: -2.525 local terms energy: -304.457221 where: bonds (distance) C4'-P energy: -60.608 bonds (distance) P-C4' energy: -64.694 flat angles C4'-P-C4' energy: -53.857 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -85.895 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1229.630872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.630872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.030872 (E_RNA) where: Base-Base interactions energy: -744.318 where: short stacking energy: -282.304 Base-Backbone interact. energy: -2.053 local terms energy: -290.659665 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -64.302 flat angles C4'-P-C4' energy: -68.125 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -74.319 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1195.499985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.499985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.299985 (E_RNA) where: Base-Base interactions energy: -718.349 where: short stacking energy: -296.820 Base-Backbone interact. energy: -0.766 local terms energy: -280.185396 where: bonds (distance) C4'-P energy: -50.322 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -62.619 flat angles P-C4'-P energy: -36.959 tors. eta vs tors. theta energy: -77.690 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1131.023878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.023878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.223878 (E_RNA) where: Base-Base interactions energy: -649.982 where: short stacking energy: -251.347 Base-Backbone interact. energy: -1.788 local terms energy: -279.453842 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -54.287 flat angles C4'-P-C4' energy: -69.602 flat angles P-C4'-P energy: -43.835 tors. eta vs tors. theta energy: -70.817 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1065.401034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.401034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.201034 (E_RNA) where: Base-Base interactions energy: -600.703 where: short stacking energy: -240.393 Base-Backbone interact. energy: 0.206 local terms energy: -268.703820 where: bonds (distance) C4'-P energy: -53.407 bonds (distance) P-C4' energy: -57.880 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -45.732 tors. eta vs tors. theta energy: -55.528 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1024.421223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.421223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.021223 (E_RNA) where: Base-Base interactions energy: -557.474 where: short stacking energy: -222.949 Base-Backbone interact. energy: -2.344 local terms energy: -270.203433 where: bonds (distance) C4'-P energy: -53.611 bonds (distance) P-C4' energy: -60.022 flat angles C4'-P-C4' energy: -60.891 flat angles P-C4'-P energy: -43.390 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1028.916031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.916031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.716031 (E_RNA) where: Base-Base interactions energy: -569.768 where: short stacking energy: -228.996 Base-Backbone interact. energy: -0.891 local terms energy: -262.056932 where: bonds (distance) C4'-P energy: -58.992 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -63.978 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -64.211 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -923.301983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.301983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.701983 (E_RNA) where: Base-Base interactions energy: -540.811 where: short stacking energy: -201.172 Base-Backbone interact. energy: 1.883 local terms energy: -200.773717 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -58.266 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1325.319828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.319828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.319828 (E_RNA) where: Base-Base interactions energy: -805.171 where: short stacking energy: -314.123 Base-Backbone interact. energy: -0.880 local terms energy: -321.269197 where: bonds (distance) C4'-P energy: -66.103 bonds (distance) P-C4' energy: -54.176 flat angles C4'-P-C4' energy: -65.499 flat angles P-C4'-P energy: -47.718 tors. eta vs tors. theta energy: -87.773 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1290.980050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.980050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.180050 (E_RNA) where: Base-Base interactions energy: -783.277 where: short stacking energy: -317.417 Base-Backbone interact. energy: -1.234 local terms energy: -306.668318 where: bonds (distance) C4'-P energy: -54.715 bonds (distance) P-C4' energy: -52.430 flat angles C4'-P-C4' energy: -66.882 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -88.424 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1289.817630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.817630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.017630 (E_RNA) where: Base-Base interactions energy: -764.657 where: short stacking energy: -330.989 Base-Backbone interact. energy: -0.408 local terms energy: -324.953129 where: bonds (distance) C4'-P energy: -62.296 bonds (distance) P-C4' energy: -61.048 flat angles C4'-P-C4' energy: -63.073 flat angles P-C4'-P energy: -42.150 tors. eta vs tors. theta energy: -96.387 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1248.400110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.400110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.800110 (E_RNA) where: Base-Base interactions energy: -748.968 where: short stacking energy: -285.300 Base-Backbone interact. energy: -0.617 local terms energy: -297.214679 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -58.657 flat angles C4'-P-C4' energy: -66.086 flat angles P-C4'-P energy: -46.671 tors. eta vs tors. theta energy: -82.501 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1200.877354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.877354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.877354 (E_RNA) where: Base-Base interactions energy: -706.593 where: short stacking energy: -279.817 Base-Backbone interact. energy: -0.729 local terms energy: -295.554585 where: bonds (distance) C4'-P energy: -55.005 bonds (distance) P-C4' energy: -55.289 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -48.299 tors. eta vs tors. theta energy: -79.845 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1108.961287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.961287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.761287 (E_RNA) where: Base-Base interactions energy: -635.099 where: short stacking energy: -252.253 Base-Backbone interact. energy: -0.759 local terms energy: -276.903707 where: bonds (distance) C4'-P energy: -54.281 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -50.659 tors. eta vs tors. theta energy: -65.550 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1099.497517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.497517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.097517 (E_RNA) where: Base-Base interactions energy: -642.739 where: short stacking energy: -259.791 Base-Backbone interact. energy: -0.272 local terms energy: -262.086311 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -54.143 flat angles C4'-P-C4' energy: -56.353 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -69.714 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1084.349197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.349197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.349197 (E_RNA) where: Base-Base interactions energy: -614.812 where: short stacking energy: -244.055 Base-Backbone interact. energy: -1.022 local terms energy: -270.514626 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -56.587 flat angles C4'-P-C4' energy: -68.256 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -64.299 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1020.190874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.190874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.190874 (E_RNA) where: Base-Base interactions energy: -571.950 where: short stacking energy: -221.732 Base-Backbone interact. energy: 1.532 local terms energy: -260.773275 where: bonds (distance) C4'-P energy: -52.673 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -61.852 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -925.246604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.246604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.646604 (E_RNA) where: Base-Base interactions energy: -512.462 where: short stacking energy: -204.861 Base-Backbone interact. energy: -0.983 local terms energy: -219.201437 where: bonds (distance) C4'-P energy: -50.271 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1300.526200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.526200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.926200 (E_RNA) where: Base-Base interactions energy: -782.429 where: short stacking energy: -320.743 Base-Backbone interact. energy: -0.308 local terms energy: -325.189466 where: bonds (distance) C4'-P energy: -63.792 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -74.216 flat angles P-C4'-P energy: -44.471 tors. eta vs tors. theta energy: -88.783 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1287.279706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.279706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.279706 (E_RNA) where: Base-Base interactions energy: -780.701 where: short stacking energy: -319.566 Base-Backbone interact. energy: -0.302 local terms energy: -308.276743 where: bonds (distance) C4'-P energy: -58.552 bonds (distance) P-C4' energy: -56.433 flat angles C4'-P-C4' energy: -65.185 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -92.471 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1261.893824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.893824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.293824 (E_RNA) where: Base-Base interactions energy: -741.026 where: short stacking energy: -317.360 Base-Backbone interact. energy: -0.371 local terms energy: -318.896528 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -62.700 flat angles C4'-P-C4' energy: -69.395 flat angles P-C4'-P energy: -43.150 tors. eta vs tors. theta energy: -93.916 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1208.423782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.423782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.423782 (E_RNA) where: Base-Base interactions energy: -704.001 where: short stacking energy: -297.016 Base-Backbone interact. energy: -1.289 local terms energy: -305.134746 where: bonds (distance) C4'-P energy: -54.947 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -64.211 flat angles P-C4'-P energy: -46.281 tors. eta vs tors. theta energy: -88.186 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1208.857980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.857980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.257980 (E_RNA) where: Base-Base interactions energy: -701.966 where: short stacking energy: -279.246 Base-Backbone interact. energy: -0.980 local terms energy: -304.311635 where: bonds (distance) C4'-P energy: -49.665 bonds (distance) P-C4' energy: -65.091 flat angles C4'-P-C4' energy: -66.216 flat angles P-C4'-P energy: -42.864 tors. eta vs tors. theta energy: -80.475 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1078.314515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.314515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.714515 (E_RNA) where: Base-Base interactions energy: -604.138 where: short stacking energy: -264.144 Base-Backbone interact. energy: 1.893 local terms energy: -274.470287 where: bonds (distance) C4'-P energy: -53.384 bonds (distance) P-C4' energy: -64.939 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -65.554 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1070.746172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.746172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.746172 (E_RNA) where: Base-Base interactions energy: -630.366 where: short stacking energy: -254.237 Base-Backbone interact. energy: -1.172 local terms energy: -241.208364 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -54.929 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -60.771 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1046.416143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.416143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.616143 (E_RNA) where: Base-Base interactions energy: -605.703 where: short stacking energy: -249.574 Base-Backbone interact. energy: 0.478 local terms energy: -241.390805 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -67.618 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1031.598843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.598843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.798843 (E_RNA) where: Base-Base interactions energy: -584.761 where: short stacking energy: -247.242 Base-Backbone interact. energy: -0.515 local terms energy: -246.523470 where: bonds (distance) C4'-P energy: -52.978 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -57.972 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -56.238 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -968.475783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.475783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.475783 (E_RNA) where: Base-Base interactions energy: -552.224 where: short stacking energy: -208.922 Base-Backbone interact. energy: 1.032 local terms energy: -219.283471 where: bonds (distance) C4'-P energy: -57.087 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1299.043156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.043156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.243156 (E_RNA) where: Base-Base interactions energy: -782.576 where: short stacking energy: -319.965 Base-Backbone interact. energy: -1.481 local terms energy: -315.186476 where: bonds (distance) C4'-P energy: -63.519 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -70.290 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -89.852 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1269.956968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.956968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.756968 (E_RNA) where: Base-Base interactions energy: -748.234 where: short stacking energy: -304.877 Base-Backbone interact. energy: -0.342 local terms energy: -325.181226 where: bonds (distance) C4'-P energy: -57.870 bonds (distance) P-C4' energy: -66.796 flat angles C4'-P-C4' energy: -66.317 flat angles P-C4'-P energy: -45.198 tors. eta vs tors. theta energy: -89.000 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1264.456006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.456006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.656006 (E_RNA) where: Base-Base interactions energy: -762.124 where: short stacking energy: -310.194 Base-Backbone interact. energy: 0.331 local terms energy: -311.862928 where: bonds (distance) C4'-P energy: -62.307 bonds (distance) P-C4' energy: -56.726 flat angles C4'-P-C4' energy: -61.004 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -91.228 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1239.567850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.567850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.967850 (E_RNA) where: Base-Base interactions energy: -744.768 where: short stacking energy: -297.100 Base-Backbone interact. energy: -0.144 local terms energy: -302.056520 where: bonds (distance) C4'-P energy: -55.328 bonds (distance) P-C4' energy: -55.622 flat angles C4'-P-C4' energy: -67.002 flat angles P-C4'-P energy: -44.804 tors. eta vs tors. theta energy: -79.301 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1170.632164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.632164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.832164 (E_RNA) where: Base-Base interactions energy: -663.800 where: short stacking energy: -279.246 Base-Backbone interact. energy: -2.358 local terms energy: -304.674522 where: bonds (distance) C4'-P energy: -58.453 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -63.796 flat angles P-C4'-P energy: -43.208 tors. eta vs tors. theta energy: -85.562 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1084.151972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.151972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.751972 (E_RNA) where: Base-Base interactions energy: -638.032 where: short stacking energy: -267.305 Base-Backbone interact. energy: 0.322 local terms energy: -252.041835 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -63.151 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1049.184632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.184632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.384632 (E_RNA) where: Base-Base interactions energy: -596.642 where: short stacking energy: -244.603 Base-Backbone interact. energy: -3.368 local terms energy: -249.373995 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -57.962 flat angles P-C4'-P energy: -44.689 tors. eta vs tors. theta energy: -56.774 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1062.023885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.023885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.423885 (E_RNA) where: Base-Base interactions energy: -617.532 where: short stacking energy: -252.135 Base-Backbone interact. energy: 0.806 local terms energy: -252.698105 where: bonds (distance) C4'-P energy: -54.216 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -63.268 flat angles P-C4'-P energy: -44.605 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1003.156790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.156790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.756790 (E_RNA) where: Base-Base interactions energy: -574.980 where: short stacking energy: -217.172 Base-Backbone interact. energy: -1.450 local terms energy: -232.327047 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -65.272 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -56.430 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -959.385756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.385756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.185756 (E_RNA) where: Base-Base interactions energy: -554.497 where: short stacking energy: -206.162 Base-Backbone interact. energy: -1.208 local terms energy: -207.480651 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1311.723316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.723316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.923316 (E_RNA) where: Base-Base interactions energy: -769.767 where: short stacking energy: -318.933 Base-Backbone interact. energy: -2.603 local terms energy: -339.552900 where: bonds (distance) C4'-P energy: -64.817 bonds (distance) P-C4' energy: -64.448 flat angles C4'-P-C4' energy: -69.240 flat angles P-C4'-P energy: -46.702 tors. eta vs tors. theta energy: -94.345 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1282.705229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.705229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.705229 (E_RNA) where: Base-Base interactions energy: -765.772 where: short stacking energy: -306.094 Base-Backbone interact. energy: -1.299 local terms energy: -317.634941 where: bonds (distance) C4'-P energy: -63.790 bonds (distance) P-C4' energy: -57.653 flat angles C4'-P-C4' energy: -68.512 flat angles P-C4'-P energy: -42.319 tors. eta vs tors. theta energy: -85.362 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1269.021782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.021782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.221782 (E_RNA) where: Base-Base interactions energy: -775.591 where: short stacking energy: -310.438 Base-Backbone interact. energy: 0.197 local terms energy: -293.827983 where: bonds (distance) C4'-P energy: -51.332 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -65.978 flat angles P-C4'-P energy: -42.107 tors. eta vs tors. theta energy: -84.551 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1247.132243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.132243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.132243 (E_RNA) where: Base-Base interactions energy: -750.848 where: short stacking energy: -296.739 Base-Backbone interact. energy: -1.313 local terms energy: -296.971415 where: bonds (distance) C4'-P energy: -54.132 bonds (distance) P-C4' energy: -57.566 flat angles C4'-P-C4' energy: -63.733 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -79.816 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1192.705501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.705501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.305501 (E_RNA) where: Base-Base interactions energy: -683.387 where: short stacking energy: -281.595 Base-Backbone interact. energy: -0.103 local terms energy: -314.815317 where: bonds (distance) C4'-P energy: -60.885 bonds (distance) P-C4' energy: -53.835 flat angles C4'-P-C4' energy: -68.668 flat angles P-C4'-P energy: -46.517 tors. eta vs tors. theta energy: -84.910 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1136.216942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.216942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.216942 (E_RNA) where: Base-Base interactions energy: -654.240 where: short stacking energy: -266.643 Base-Backbone interact. energy: -1.263 local terms energy: -282.714242 where: bonds (distance) C4'-P energy: -55.488 bonds (distance) P-C4' energy: -59.529 flat angles C4'-P-C4' energy: -58.829 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -74.293 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1064.582963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.582963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.382963 (E_RNA) where: Base-Base interactions energy: -603.991 where: short stacking energy: -236.715 Base-Backbone interact. energy: 0.285 local terms energy: -264.677496 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -61.866 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -67.308 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1056.024566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.024566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.624566 (E_RNA) where: Base-Base interactions energy: -612.694 where: short stacking energy: -253.549 Base-Backbone interact. energy: 2.028 local terms energy: -250.958561 where: bonds (distance) C4'-P energy: -51.722 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -68.047 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1004.543056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.543056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.743056 (E_RNA) where: Base-Base interactions energy: -572.074 where: short stacking energy: -227.717 Base-Backbone interact. energy: 0.397 local terms energy: -233.066437 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -45.211 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -952.899923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.899923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.699923 (E_RNA) where: Base-Base interactions energy: -538.569 where: short stacking energy: -196.591 Base-Backbone interact. energy: 1.204 local terms energy: -219.335037 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -54.320 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1305.156226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.156226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.156226 (E_RNA) where: Base-Base interactions energy: -769.048 where: short stacking energy: -318.314 Base-Backbone interact. energy: -0.208 local terms energy: -337.899939 where: bonds (distance) C4'-P energy: -56.033 bonds (distance) P-C4' energy: -59.417 flat angles C4'-P-C4' energy: -73.652 flat angles P-C4'-P energy: -50.159 tors. eta vs tors. theta energy: -98.639 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1279.283943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.283943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.083943 (E_RNA) where: Base-Base interactions energy: -745.859 where: short stacking energy: -303.777 Base-Backbone interact. energy: -2.181 local terms energy: -335.043441 where: bonds (distance) C4'-P energy: -61.994 bonds (distance) P-C4' energy: -63.503 flat angles C4'-P-C4' energy: -71.389 flat angles P-C4'-P energy: -49.211 tors. eta vs tors. theta energy: -88.947 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1264.032535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.032535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.032535 (E_RNA) where: Base-Base interactions energy: -742.721 where: short stacking energy: -297.988 Base-Backbone interact. energy: -0.157 local terms energy: -323.154582 where: bonds (distance) C4'-P energy: -60.276 bonds (distance) P-C4' energy: -63.386 flat angles C4'-P-C4' energy: -63.941 flat angles P-C4'-P energy: -49.593 tors. eta vs tors. theta energy: -85.959 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1232.715296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.715296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.515296 (E_RNA) where: Base-Base interactions energy: -735.352 where: short stacking energy: -293.889 Base-Backbone interact. energy: 1.057 local terms energy: -302.219751 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -57.668 flat angles C4'-P-C4' energy: -61.462 flat angles P-C4'-P energy: -47.794 tors. eta vs tors. theta energy: -84.269 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1185.964284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.964284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.764284 (E_RNA) where: Base-Base interactions energy: -690.266 where: short stacking energy: -285.579 Base-Backbone interact. energy: 0.334 local terms energy: -299.831910 where: bonds (distance) C4'-P energy: -53.308 bonds (distance) P-C4' energy: -63.957 flat angles C4'-P-C4' energy: -68.657 flat angles P-C4'-P energy: -42.954 tors. eta vs tors. theta energy: -70.956 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1151.358888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.358888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.758888 (E_RNA) where: Base-Base interactions energy: -675.191 where: short stacking energy: -272.968 Base-Backbone interact. energy: -2.781 local terms energy: -271.786974 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -59.299 flat angles P-C4'-P energy: -46.061 tors. eta vs tors. theta energy: -70.523 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1105.154037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.154037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.954037 (E_RNA) where: Base-Base interactions energy: -628.157 where: short stacking energy: -267.690 Base-Backbone interact. energy: -2.900 local terms energy: -277.896850 where: bonds (distance) C4'-P energy: -51.657 bonds (distance) P-C4' energy: -54.279 flat angles C4'-P-C4' energy: -60.157 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -74.053 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1048.497802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.497802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.497802 (E_RNA) where: Base-Base interactions energy: -602.503 where: short stacking energy: -236.536 Base-Backbone interact. energy: -1.651 local terms energy: -246.344669 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -63.579 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -58.087 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1023.252175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.252175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.452175 (E_RNA) where: Base-Base interactions energy: -581.742 where: short stacking energy: -245.130 Base-Backbone interact. energy: -0.120 local terms energy: -241.589799 where: bonds (distance) C4'-P energy: -53.082 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -41.468 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -958.755255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.755255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.555255 (E_RNA) where: Base-Base interactions energy: -525.787 where: short stacking energy: -200.149 Base-Backbone interact. energy: 4.521 local terms energy: -241.289257 where: bonds (distance) C4'-P energy: -52.863 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1309.214703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.214703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.414703 (E_RNA) where: Base-Base interactions energy: -779.467 where: short stacking energy: -321.263 Base-Backbone interact. energy: -0.880 local terms energy: -338.067173 where: bonds (distance) C4'-P energy: -63.319 bonds (distance) P-C4' energy: -64.148 flat angles C4'-P-C4' energy: -67.325 flat angles P-C4'-P energy: -55.671 tors. eta vs tors. theta energy: -87.604 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1283.251196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.251196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.451196 (E_RNA) where: Base-Base interactions energy: -755.013 where: short stacking energy: -313.213 Base-Backbone interact. energy: -0.457 local terms energy: -327.981535 where: bonds (distance) C4'-P energy: -59.376 bonds (distance) P-C4' energy: -69.427 flat angles C4'-P-C4' energy: -60.330 flat angles P-C4'-P energy: -48.143 tors. eta vs tors. theta energy: -90.705 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1275.792392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.792392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.992392 (E_RNA) where: Base-Base interactions energy: -754.212 where: short stacking energy: -311.780 Base-Backbone interact. energy: -1.061 local terms energy: -320.718903 where: bonds (distance) C4'-P energy: -54.041 bonds (distance) P-C4' energy: -62.711 flat angles C4'-P-C4' energy: -67.475 flat angles P-C4'-P energy: -49.627 tors. eta vs tors. theta energy: -86.865 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1268.676329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.676329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.076329 (E_RNA) where: Base-Base interactions energy: -759.415 where: short stacking energy: -295.060 Base-Backbone interact. energy: -2.087 local terms energy: -305.574089 where: bonds (distance) C4'-P energy: -54.100 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -62.842 flat angles P-C4'-P energy: -51.060 tors. eta vs tors. theta energy: -84.110 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1142.565323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.565323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.965323 (E_RNA) where: Base-Base interactions energy: -675.515 where: short stacking energy: -277.989 Base-Backbone interact. energy: -2.650 local terms energy: -262.799923 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -59.085 flat angles P-C4'-P energy: -46.266 tors. eta vs tors. theta energy: -75.376 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1161.727510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.727510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.927510 (E_RNA) where: Base-Base interactions energy: -679.187 where: short stacking energy: -274.484 Base-Backbone interact. energy: -1.117 local terms energy: -281.622784 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -59.016 flat angles C4'-P-C4' energy: -62.497 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -71.848 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1072.989559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.989559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.789559 (E_RNA) where: Base-Base interactions energy: -628.061 where: short stacking energy: -254.397 Base-Backbone interact. energy: -3.040 local terms energy: -245.689145 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -60.030 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -72.662 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1042.827176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.827176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.427176 (E_RNA) where: Base-Base interactions energy: -606.963 where: short stacking energy: -259.515 Base-Backbone interact. energy: -1.405 local terms energy: -240.059648 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -64.810 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1005.349264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.349264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.349264 (E_RNA) where: Base-Base interactions energy: -567.359 where: short stacking energy: -205.717 Base-Backbone interact. energy: -0.644 local terms energy: -239.345287 where: bonds (distance) C4'-P energy: -53.305 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1006.214388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.214388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.014388 (E_RNA) where: Base-Base interactions energy: -563.365 where: short stacking energy: -232.847 Base-Backbone interact. energy: -0.438 local terms energy: -246.211804 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -56.588 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1303.883157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.883157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.883157 (E_RNA) where: Base-Base interactions energy: -774.358 where: short stacking energy: -326.081 Base-Backbone interact. energy: -1.983 local terms energy: -329.542441 where: bonds (distance) C4'-P energy: -59.376 bonds (distance) P-C4' energy: -54.512 flat angles C4'-P-C4' energy: -66.262 flat angles P-C4'-P energy: -51.894 tors. eta vs tors. theta energy: -97.499 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1308.542958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.542958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.342958 (E_RNA) where: Base-Base interactions energy: -789.239 where: short stacking energy: -328.692 Base-Backbone interact. energy: -0.167 local terms energy: -322.936413 where: bonds (distance) C4'-P energy: -57.443 bonds (distance) P-C4' energy: -59.285 flat angles C4'-P-C4' energy: -72.433 flat angles P-C4'-P energy: -45.965 tors. eta vs tors. theta energy: -87.810 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1243.575743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.575743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.375743 (E_RNA) where: Base-Base interactions energy: -735.351 where: short stacking energy: -285.605 Base-Backbone interact. energy: -1.010 local terms energy: -311.014592 where: bonds (distance) C4'-P energy: -61.175 bonds (distance) P-C4' energy: -57.111 flat angles C4'-P-C4' energy: -64.852 flat angles P-C4'-P energy: -39.764 tors. eta vs tors. theta energy: -88.113 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1231.165598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.165598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.165598 (E_RNA) where: Base-Base interactions energy: -746.109 where: short stacking energy: -307.493 Base-Backbone interact. energy: -1.133 local terms energy: -285.923026 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -63.529 flat angles P-C4'-P energy: -44.943 tors. eta vs tors. theta energy: -89.158 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1164.773140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.773140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.773140 (E_RNA) where: Base-Base interactions energy: -683.611 where: short stacking energy: -273.114 Base-Backbone interact. energy: 1.641 local terms energy: -284.803603 where: bonds (distance) C4'-P energy: -53.297 bonds (distance) P-C4' energy: -55.190 flat angles C4'-P-C4' energy: -66.646 flat angles P-C4'-P energy: -40.918 tors. eta vs tors. theta energy: -68.752 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1116.855000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.855000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.855000 (E_RNA) where: Base-Base interactions energy: -660.455 where: short stacking energy: -266.978 Base-Backbone interact. energy: 1.174 local terms energy: -259.573905 where: bonds (distance) C4'-P energy: -52.270 bonds (distance) P-C4' energy: -56.759 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -70.713 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1122.815575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.815575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.615575 (E_RNA) where: Base-Base interactions energy: -658.078 where: short stacking energy: -261.461 Base-Backbone interact. energy: 1.858 local terms energy: -270.395998 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -60.536 flat angles C4'-P-C4' energy: -67.484 flat angles P-C4'-P energy: -40.150 tors. eta vs tors. theta energy: -71.625 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1027.830695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.830695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.830695 (E_RNA) where: Base-Base interactions energy: -572.599 where: short stacking energy: -235.394 Base-Backbone interact. energy: 0.204 local terms energy: -257.436233 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -63.733 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -61.084 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1042.656901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.656901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.856901 (E_RNA) where: Base-Base interactions energy: -596.840 where: short stacking energy: -234.067 Base-Backbone interact. energy: 1.502 local terms energy: -247.518511 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -57.840 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -56.769 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1007.890964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.890964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.690964 (E_RNA) where: Base-Base interactions energy: -567.749 where: short stacking energy: -227.887 Base-Backbone interact. energy: -3.416 local terms energy: -240.525870 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -62.647 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -62.014 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1321.113374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.113374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.313374 (E_RNA) where: Base-Base interactions energy: -786.202 where: short stacking energy: -309.196 Base-Backbone interact. energy: -1.049 local terms energy: -334.062590 where: bonds (distance) C4'-P energy: -60.049 bonds (distance) P-C4' energy: -65.390 flat angles C4'-P-C4' energy: -66.993 flat angles P-C4'-P energy: -50.827 tors. eta vs tors. theta energy: -90.803 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1287.797959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.797959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.197959 (E_RNA) where: Base-Base interactions energy: -766.160 where: short stacking energy: -286.876 Base-Backbone interact. energy: -0.590 local terms energy: -319.447954 where: bonds (distance) C4'-P energy: -57.294 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -73.645 flat angles P-C4'-P energy: -54.166 tors. eta vs tors. theta energy: -89.083 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1249.648851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.648851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.648851 (E_RNA) where: Base-Base interactions energy: -741.969 where: short stacking energy: -287.665 Base-Backbone interact. energy: 3.135 local terms energy: -312.814700 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -58.509 flat angles C4'-P-C4' energy: -67.405 flat angles P-C4'-P energy: -46.319 tors. eta vs tors. theta energy: -90.726 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1233.389941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.389941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.789941 (E_RNA) where: Base-Base interactions energy: -719.655 where: short stacking energy: -285.523 Base-Backbone interact. energy: -2.110 local terms energy: -319.024773 where: bonds (distance) C4'-P energy: -58.059 bonds (distance) P-C4' energy: -64.769 flat angles C4'-P-C4' energy: -66.031 flat angles P-C4'-P energy: -49.638 tors. eta vs tors. theta energy: -80.528 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1136.922053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.922053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.522053 (E_RNA) where: Base-Base interactions energy: -656.938 where: short stacking energy: -272.804 Base-Backbone interact. energy: 2.137 local terms energy: -287.720460 where: bonds (distance) C4'-P energy: -56.378 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -67.531 flat angles P-C4'-P energy: -42.382 tors. eta vs tors. theta energy: -70.834 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1178.720110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.720110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.120110 (E_RNA) where: Base-Base interactions energy: -662.150 where: short stacking energy: -282.254 Base-Backbone interact. energy: -0.613 local terms energy: -314.357287 where: bonds (distance) C4'-P energy: -62.196 bonds (distance) P-C4' energy: -69.517 flat angles C4'-P-C4' energy: -61.473 flat angles P-C4'-P energy: -45.957 tors. eta vs tors. theta energy: -75.214 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1111.832894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.832894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.432894 (E_RNA) where: Base-Base interactions energy: -650.110 where: short stacking energy: -253.392 Base-Backbone interact. energy: -1.790 local terms energy: -265.532813 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -56.002 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -67.922 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1017.670906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.670906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.070906 (E_RNA) where: Base-Base interactions energy: -561.611 where: short stacking energy: -224.193 Base-Backbone interact. energy: -2.786 local terms energy: -251.674166 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -56.766 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -59.898 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1014.370802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.370802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.970802 (E_RNA) where: Base-Base interactions energy: -581.122 where: short stacking energy: -240.998 Base-Backbone interact. energy: 1.472 local terms energy: -240.321153 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -54.879 flat angles C4'-P-C4' energy: -57.170 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -54.433 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -985.366290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.366290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.366290 (E_RNA) where: Base-Base interactions energy: -560.806 where: short stacking energy: -213.504 Base-Backbone interact. energy: -1.193 local terms energy: -225.368110 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -55.878 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -43.833 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1316.994983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.994983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.194983 (E_RNA) where: Base-Base interactions energy: -788.786 where: short stacking energy: -313.415 Base-Backbone interact. energy: -0.725 local terms energy: -327.684137 where: bonds (distance) C4'-P energy: -61.276 bonds (distance) P-C4' energy: -61.517 flat angles C4'-P-C4' energy: -64.575 flat angles P-C4'-P energy: -45.058 tors. eta vs tors. theta energy: -95.258 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1290.180226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.180226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.580226 (E_RNA) where: Base-Base interactions energy: -758.995 where: short stacking energy: -310.172 Base-Backbone interact. energy: -0.177 local terms energy: -329.407486 where: bonds (distance) C4'-P energy: -59.505 bonds (distance) P-C4' energy: -63.249 flat angles C4'-P-C4' energy: -67.838 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -91.783 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1260.698660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.698660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.098660 (E_RNA) where: Base-Base interactions energy: -746.223 where: short stacking energy: -305.117 Base-Backbone interact. energy: -0.764 local terms energy: -321.111098 where: bonds (distance) C4'-P energy: -59.820 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -71.770 flat angles P-C4'-P energy: -47.238 tors. eta vs tors. theta energy: -92.808 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1225.491501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.491501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.491501 (E_RNA) where: Base-Base interactions energy: -734.968 where: short stacking energy: -294.921 Base-Backbone interact. energy: 0.155 local terms energy: -301.679146 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -66.061 flat angles C4'-P-C4' energy: -61.779 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -87.459 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1143.871849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.871849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.271849 (E_RNA) where: Base-Base interactions energy: -667.796 where: short stacking energy: -263.538 Base-Backbone interact. energy: -2.234 local terms energy: -272.241408 where: bonds (distance) C4'-P energy: -63.748 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -60.620 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -70.204 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1154.986083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.986083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.386083 (E_RNA) where: Base-Base interactions energy: -670.660 where: short stacking energy: -277.511 Base-Backbone interact. energy: -1.839 local terms energy: -289.886836 where: bonds (distance) C4'-P energy: -52.640 bonds (distance) P-C4' energy: -59.218 flat angles C4'-P-C4' energy: -65.593 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -75.195 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1089.515827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.515827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.315827 (E_RNA) where: Base-Base interactions energy: -608.270 where: short stacking energy: -251.113 Base-Backbone interact. energy: -2.409 local terms energy: -282.636703 where: bonds (distance) C4'-P energy: -59.353 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -63.812 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -71.935 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1022.567006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.567006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.167006 (E_RNA) where: Base-Base interactions energy: -579.949 where: short stacking energy: -235.654 Base-Backbone interact. energy: -1.980 local terms energy: -246.238481 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -60.235 flat angles C4'-P-C4' energy: -55.877 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -55.939 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1009.376458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.376458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.176458 (E_RNA) where: Base-Base interactions energy: -563.114 where: short stacking energy: -228.164 Base-Backbone interact. energy: -1.283 local terms energy: -248.780067 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -62.657 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -60.725 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1008.856023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.856023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.456023 (E_RNA) where: Base-Base interactions energy: -582.106 where: short stacking energy: -233.134 Base-Backbone interact. energy: -0.450 local terms energy: -231.900188 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -40.455 tors. eta vs tors. theta energy: -61.813 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1322.528615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.528615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.728615 (E_RNA) where: Base-Base interactions energy: -792.425 where: short stacking energy: -331.545 Base-Backbone interact. energy: -1.554 local terms energy: -328.749462 where: bonds (distance) C4'-P energy: -59.317 bonds (distance) P-C4' energy: -63.851 flat angles C4'-P-C4' energy: -71.436 flat angles P-C4'-P energy: -46.558 tors. eta vs tors. theta energy: -87.586 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1289.607333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.607333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.607333 (E_RNA) where: Base-Base interactions energy: -774.998 where: short stacking energy: -306.197 Base-Backbone interact. energy: 0.121 local terms energy: -316.730100 where: bonds (distance) C4'-P energy: -51.239 bonds (distance) P-C4' energy: -61.880 flat angles C4'-P-C4' energy: -67.782 flat angles P-C4'-P energy: -47.442 tors. eta vs tors. theta energy: -88.387 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1254.005484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.005484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.205484 (E_RNA) where: Base-Base interactions energy: -741.333 where: short stacking energy: -301.776 Base-Backbone interact. energy: -0.937 local terms energy: -311.935386 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -58.904 flat angles C4'-P-C4' energy: -66.180 flat angles P-C4'-P energy: -48.226 tors. eta vs tors. theta energy: -89.952 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1223.514049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.514049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.314049 (E_RNA) where: Base-Base interactions energy: -732.356 where: short stacking energy: -303.374 Base-Backbone interact. energy: -0.536 local terms energy: -294.422008 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -58.373 flat angles C4'-P-C4' energy: -73.147 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -77.475 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1201.309800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.309800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.709800 (E_RNA) where: Base-Base interactions energy: -702.738 where: short stacking energy: -287.728 Base-Backbone interact. energy: -1.326 local terms energy: -295.645723 where: bonds (distance) C4'-P energy: -54.951 bonds (distance) P-C4' energy: -57.471 flat angles C4'-P-C4' energy: -63.134 flat angles P-C4'-P energy: -39.082 tors. eta vs tors. theta energy: -81.008 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1157.392782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.392782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.992782 (E_RNA) where: Base-Base interactions energy: -680.298 where: short stacking energy: -282.131 Base-Backbone interact. energy: -1.806 local terms energy: -280.889143 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -53.690 flat angles C4'-P-C4' energy: -67.159 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -73.815 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1100.229158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.229158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.429158 (E_RNA) where: Base-Base interactions energy: -636.023 where: short stacking energy: -260.125 Base-Backbone interact. energy: 1.240 local terms energy: -265.646047 where: bonds (distance) C4'-P energy: -56.464 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -72.962 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1030.095789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.095789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.095789 (E_RNA) where: Base-Base interactions energy: -568.401 where: short stacking energy: -234.412 Base-Backbone interact. energy: -1.135 local terms energy: -262.560476 where: bonds (distance) C4'-P energy: -55.691 bonds (distance) P-C4' energy: -53.915 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -40.321 tors. eta vs tors. theta energy: -59.900 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1032.152755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.152755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.952755 (E_RNA) where: Base-Base interactions energy: -596.091 where: short stacking energy: -235.382 Base-Backbone interact. energy: -0.476 local terms energy: -239.385117 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -57.525 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1003.842647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.842647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.842647 (E_RNA) where: Base-Base interactions energy: -573.696 where: short stacking energy: -227.280 Base-Backbone interact. energy: 0.758 local terms energy: -232.904722 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -55.964 flat angles C4'-P-C4' energy: -55.680 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -52.830 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1310.293043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.293043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.693043 (E_RNA) where: Base-Base interactions energy: -795.813 where: short stacking energy: -321.695 Base-Backbone interact. energy: -1.153 local terms energy: -320.726666 where: bonds (distance) C4'-P energy: -55.884 bonds (distance) P-C4' energy: -62.355 flat angles C4'-P-C4' energy: -66.301 flat angles P-C4'-P energy: -44.562 tors. eta vs tors. theta energy: -91.624 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1278.509930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.509930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.909930 (E_RNA) where: Base-Base interactions energy: -761.773 where: short stacking energy: -302.803 Base-Backbone interact. energy: -0.336 local terms energy: -314.800834 where: bonds (distance) C4'-P energy: -56.596 bonds (distance) P-C4' energy: -62.260 flat angles C4'-P-C4' energy: -62.885 flat angles P-C4'-P energy: -41.958 tors. eta vs tors. theta energy: -91.102 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1230.039300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.039300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.439300 (E_RNA) where: Base-Base interactions energy: -711.909 where: short stacking energy: -305.036 Base-Backbone interact. energy: 0.106 local terms energy: -316.636671 where: bonds (distance) C4'-P energy: -54.764 bonds (distance) P-C4' energy: -60.146 flat angles C4'-P-C4' energy: -64.398 flat angles P-C4'-P energy: -45.114 tors. eta vs tors. theta energy: -92.214 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1232.754427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.754427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.154427 (E_RNA) where: Base-Base interactions energy: -736.009 where: short stacking energy: -285.840 Base-Backbone interact. energy: -0.603 local terms energy: -294.542219 where: bonds (distance) C4'-P energy: -58.608 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -59.438 flat angles P-C4'-P energy: -46.141 tors. eta vs tors. theta energy: -79.022 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1177.827495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.827495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.827495 (E_RNA) where: Base-Base interactions energy: -676.532 where: short stacking energy: -277.067 Base-Backbone interact. energy: -0.932 local terms energy: -302.363146 where: bonds (distance) C4'-P energy: -54.595 bonds (distance) P-C4' energy: -58.312 flat angles C4'-P-C4' energy: -61.995 flat angles P-C4'-P energy: -46.823 tors. eta vs tors. theta energy: -80.639 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1148.830066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.830066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.830066 (E_RNA) where: Base-Base interactions energy: -680.801 where: short stacking energy: -278.363 Base-Backbone interact. energy: -1.490 local terms energy: -268.539274 where: bonds (distance) C4'-P energy: -58.135 bonds (distance) P-C4' energy: -49.197 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -75.421 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1077.676885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.676885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.676885 (E_RNA) where: Base-Base interactions energy: -625.778 where: short stacking energy: -245.448 Base-Backbone interact. energy: -1.456 local terms energy: -252.442085 where: bonds (distance) C4'-P energy: -62.452 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -71.051 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1013.211716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.211716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.811716 (E_RNA) where: Base-Base interactions energy: -592.559 where: short stacking energy: -233.198 Base-Backbone interact. energy: -0.081 local terms energy: -226.171494 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -49.330 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1001.511735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.511735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.111735 (E_RNA) where: Base-Base interactions energy: -559.760 where: short stacking energy: -224.672 Base-Backbone interact. energy: -1.093 local terms energy: -246.258587 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -54.484 flat angles C4'-P-C4' energy: -54.698 flat angles P-C4'-P energy: -38.641 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -954.448022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.448022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.048022 (E_RNA) where: Base-Base interactions energy: -546.539 where: short stacking energy: -229.217 Base-Backbone interact. energy: 1.553 local terms energy: -215.062259 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1317.492453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.492453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.292453 (E_RNA) where: Base-Base interactions energy: -791.679 where: short stacking energy: -301.087 Base-Backbone interact. energy: 0.191 local terms energy: -329.804660 where: bonds (distance) C4'-P energy: -59.723 bonds (distance) P-C4' energy: -61.960 flat angles C4'-P-C4' energy: -71.043 flat angles P-C4'-P energy: -48.059 tors. eta vs tors. theta energy: -89.019 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1289.030754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.030754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.430754 (E_RNA) where: Base-Base interactions energy: -767.590 where: short stacking energy: -304.267 Base-Backbone interact. energy: -1.734 local terms energy: -318.106769 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -57.076 flat angles C4'-P-C4' energy: -65.950 flat angles P-C4'-P energy: -50.846 tors. eta vs tors. theta energy: -91.469 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1251.750745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.750745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.750745 (E_RNA) where: Base-Base interactions energy: -739.548 where: short stacking energy: -305.838 Base-Backbone interact. energy: -1.901 local terms energy: -312.302028 where: bonds (distance) C4'-P energy: -59.539 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -69.517 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -88.692 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1244.938636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.938636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.738636 (E_RNA) where: Base-Base interactions energy: -744.734 where: short stacking energy: -291.228 Base-Backbone interact. energy: -2.504 local terms energy: -310.500234 where: bonds (distance) C4'-P energy: -56.148 bonds (distance) P-C4' energy: -56.803 flat angles C4'-P-C4' energy: -62.137 flat angles P-C4'-P energy: -45.121 tors. eta vs tors. theta energy: -90.291 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1236.088729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.088729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.688729 (E_RNA) where: Base-Base interactions energy: -729.536 where: short stacking energy: -285.781 Base-Backbone interact. energy: 0.084 local terms energy: -312.237009 where: bonds (distance) C4'-P energy: -61.399 bonds (distance) P-C4' energy: -58.613 flat angles C4'-P-C4' energy: -66.082 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -83.722 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1138.051689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.051689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.451689 (E_RNA) where: Base-Base interactions energy: -648.223 where: short stacking energy: -257.841 Base-Backbone interact. energy: 0.079 local terms energy: -288.307055 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -59.493 flat angles P-C4'-P energy: -52.360 tors. eta vs tors. theta energy: -76.772 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1067.554359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.554359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.754359 (E_RNA) where: Base-Base interactions energy: -599.487 where: short stacking energy: -246.999 Base-Backbone interact. energy: -1.247 local terms energy: -267.020617 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -63.604 flat angles C4'-P-C4' energy: -58.934 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -67.930 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1050.326130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.326130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.326130 (E_RNA) where: Base-Base interactions energy: -593.794 where: short stacking energy: -238.369 Base-Backbone interact. energy: -0.295 local terms energy: -258.236808 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -58.350 flat angles C4'-P-C4' energy: -62.311 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -59.062 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1015.567565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.567565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.167565 (E_RNA) where: Base-Base interactions energy: -568.191 where: short stacking energy: -237.765 Base-Backbone interact. energy: 0.026 local terms energy: -253.002217 where: bonds (distance) C4'-P energy: -57.323 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -63.033 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -57.934 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -984.144368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.144368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.944368 (E_RNA) where: Base-Base interactions energy: -580.126 where: short stacking energy: -222.196 Base-Backbone interact. energy: 4.822 local terms energy: -212.640557 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -59.720 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -55.327 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1307.075976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.075976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.275976 (E_RNA) where: Base-Base interactions energy: -786.551 where: short stacking energy: -319.403 Base-Backbone interact. energy: -0.440 local terms energy: -320.285272 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -58.861 flat angles C4'-P-C4' energy: -66.751 flat angles P-C4'-P energy: -43.728 tors. eta vs tors. theta energy: -98.409 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1270.329544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.329544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.529544 (E_RNA) where: Base-Base interactions energy: -748.210 where: short stacking energy: -314.188 Base-Backbone interact. energy: -2.476 local terms energy: -319.843736 where: bonds (distance) C4'-P energy: -56.221 bonds (distance) P-C4' energy: -64.853 flat angles C4'-P-C4' energy: -67.030 flat angles P-C4'-P energy: -39.046 tors. eta vs tors. theta energy: -92.694 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1274.781026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.781026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.181026 (E_RNA) where: Base-Base interactions energy: -767.168 where: short stacking energy: -291.769 Base-Backbone interact. energy: -0.907 local terms energy: -305.105881 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -55.538 flat angles C4'-P-C4' energy: -67.089 flat angles P-C4'-P energy: -49.129 tors. eta vs tors. theta energy: -83.295 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1272.620973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.620973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.620973 (E_RNA) where: Base-Base interactions energy: -760.762 where: short stacking energy: -298.835 Base-Backbone interact. energy: 0.975 local terms energy: -314.834149 where: bonds (distance) C4'-P energy: -57.755 bonds (distance) P-C4' energy: -55.383 flat angles C4'-P-C4' energy: -61.738 flat angles P-C4'-P energy: -50.144 tors. eta vs tors. theta energy: -89.815 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1216.400182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.400182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.400182 (E_RNA) where: Base-Base interactions energy: -736.856 where: short stacking energy: -293.316 Base-Backbone interact. energy: 0.454 local terms energy: -281.998548 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -61.504 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -89.356 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1181.382688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.382688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.182688 (E_RNA) where: Base-Base interactions energy: -684.232 where: short stacking energy: -296.691 Base-Backbone interact. energy: -0.255 local terms energy: -300.695806 where: bonds (distance) C4'-P energy: -50.758 bonds (distance) P-C4' energy: -53.726 flat angles C4'-P-C4' energy: -57.367 flat angles P-C4'-P energy: -48.303 tors. eta vs tors. theta energy: -90.542 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1099.455173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.455173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.255173 (E_RNA) where: Base-Base interactions energy: -627.037 where: short stacking energy: -249.255 Base-Backbone interact. energy: 1.088 local terms energy: -277.305754 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -57.913 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -44.965 tors. eta vs tors. theta energy: -72.522 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1052.605533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.605533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.805533 (E_RNA) where: Base-Base interactions energy: -591.460 where: short stacking energy: -232.484 Base-Backbone interact. energy: -0.720 local terms energy: -260.625051 where: bonds (distance) C4'-P energy: -57.807 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -40.619 tors. eta vs tors. theta energy: -64.495 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1013.775653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.775653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.575653 (E_RNA) where: Base-Base interactions energy: -581.901 where: short stacking energy: -228.432 Base-Backbone interact. energy: 0.411 local terms energy: -236.085346 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -58.661 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1001.614719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.614719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.214719 (E_RNA) where: Base-Base interactions energy: -578.822 where: short stacking energy: -218.635 Base-Backbone interact. energy: 2.934 local terms energy: -231.326869 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -43.543 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1323.535313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.535313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.535313 (E_RNA) where: Base-Base interactions energy: -796.252 where: short stacking energy: -326.945 Base-Backbone interact. energy: -0.474 local terms energy: -328.808729 where: bonds (distance) C4'-P energy: -57.597 bonds (distance) P-C4' energy: -55.569 flat angles C4'-P-C4' energy: -73.260 flat angles P-C4'-P energy: -49.041 tors. eta vs tors. theta energy: -93.342 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1258.125059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.125059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.525059 (E_RNA) where: Base-Base interactions energy: -725.026 where: short stacking energy: -298.244 Base-Backbone interact. energy: -1.439 local terms energy: -330.060524 where: bonds (distance) C4'-P energy: -64.685 bonds (distance) P-C4' energy: -60.953 flat angles C4'-P-C4' energy: -62.358 flat angles P-C4'-P energy: -53.606 tors. eta vs tors. theta energy: -88.459 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1253.692329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.692329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.892329 (E_RNA) where: Base-Base interactions energy: -731.471 where: short stacking energy: -298.710 Base-Backbone interact. energy: -1.136 local terms energy: -321.285985 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -58.027 flat angles C4'-P-C4' energy: -73.578 flat angles P-C4'-P energy: -49.671 tors. eta vs tors. theta energy: -89.018 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1238.662875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.662875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.462875 (E_RNA) where: Base-Base interactions energy: -743.894 where: short stacking energy: -299.176 Base-Backbone interact. energy: -1.327 local terms energy: -297.242184 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -58.742 flat angles C4'-P-C4' energy: -59.818 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -90.907 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1219.515953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.515953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.515953 (E_RNA) where: Base-Base interactions energy: -723.616 where: short stacking energy: -287.616 Base-Backbone interact. energy: -3.116 local terms energy: -294.783325 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -56.965 flat angles C4'-P-C4' energy: -65.331 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -88.952 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1164.062182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.062182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.262182 (E_RNA) where: Base-Base interactions energy: -683.541 where: short stacking energy: -287.200 Base-Backbone interact. energy: -0.449 local terms energy: -280.271638 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -59.225 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -84.460 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1121.846608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.846608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.046608 (E_RNA) where: Base-Base interactions energy: -659.491 where: short stacking energy: -251.828 Base-Backbone interact. energy: -2.822 local terms energy: -268.733914 where: bonds (distance) C4'-P energy: -54.079 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -59.672 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -66.745 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1057.449724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.449724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.449724 (E_RNA) where: Base-Base interactions energy: -605.230 where: short stacking energy: -237.485 Base-Backbone interact. energy: -2.604 local terms energy: -251.615698 where: bonds (distance) C4'-P energy: -53.018 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -69.586 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1062.396994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.396994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.996994 (E_RNA) where: Base-Base interactions energy: -628.854 where: short stacking energy: -255.318 Base-Backbone interact. energy: 2.056 local terms energy: -241.198392 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -68.494 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -57.438 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -980.636651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.636651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.036651 (E_RNA) where: Base-Base interactions energy: -545.901 where: short stacking energy: -216.017 Base-Backbone interact. energy: 0.432 local terms energy: -242.567730 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -55.597 flat angles C4'-P-C4' energy: -59.792 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1323.013139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.013139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.813139 (E_RNA) where: Base-Base interactions energy: -784.569 where: short stacking energy: -303.623 Base-Backbone interact. energy: -2.052 local terms energy: -340.191638 where: bonds (distance) C4'-P energy: -60.742 bonds (distance) P-C4' energy: -63.708 flat angles C4'-P-C4' energy: -67.010 flat angles P-C4'-P energy: -56.117 tors. eta vs tors. theta energy: -92.614 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1304.553380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.553380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.753380 (E_RNA) where: Base-Base interactions energy: -774.873 where: short stacking energy: -315.306 Base-Backbone interact. energy: -0.300 local terms energy: -329.579746 where: bonds (distance) C4'-P energy: -53.001 bonds (distance) P-C4' energy: -62.263 flat angles C4'-P-C4' energy: -76.679 flat angles P-C4'-P energy: -45.429 tors. eta vs tors. theta energy: -92.208 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1245.635870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.635870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.435870 (E_RNA) where: Base-Base interactions energy: -724.828 where: short stacking energy: -297.054 Base-Backbone interact. energy: -2.308 local terms energy: -322.299521 where: bonds (distance) C4'-P energy: -62.714 bonds (distance) P-C4' energy: -51.606 flat angles C4'-P-C4' energy: -65.116 flat angles P-C4'-P energy: -52.587 tors. eta vs tors. theta energy: -90.277 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1249.924388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.924388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.524388 (E_RNA) where: Base-Base interactions energy: -734.255 where: short stacking energy: -286.540 Base-Backbone interact. energy: -0.366 local terms energy: -320.902936 where: bonds (distance) C4'-P energy: -61.822 bonds (distance) P-C4' energy: -65.159 flat angles C4'-P-C4' energy: -64.066 flat angles P-C4'-P energy: -42.676 tors. eta vs tors. theta energy: -87.180 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1215.853879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.853879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.853879 (E_RNA) where: Base-Base interactions energy: -713.321 where: short stacking energy: -282.938 Base-Backbone interact. energy: -0.408 local terms energy: -313.125001 where: bonds (distance) C4'-P energy: -57.325 bonds (distance) P-C4' energy: -61.109 flat angles C4'-P-C4' energy: -68.511 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -88.263 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1153.924315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.924315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.924315 (E_RNA) where: Base-Base interactions energy: -669.675 where: short stacking energy: -279.213 Base-Backbone interact. energy: -1.635 local terms energy: -293.613398 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -58.513 flat angles C4'-P-C4' energy: -59.575 flat angles P-C4'-P energy: -47.219 tors. eta vs tors. theta energy: -86.117 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1110.330806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.330806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.130806 (E_RNA) where: Base-Base interactions energy: -633.058 where: short stacking energy: -259.194 Base-Backbone interact. energy: 0.304 local terms energy: -281.375876 where: bonds (distance) C4'-P energy: -53.067 bonds (distance) P-C4' energy: -58.404 flat angles C4'-P-C4' energy: -60.249 flat angles P-C4'-P energy: -43.562 tors. eta vs tors. theta energy: -66.095 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1065.544946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.544946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.544946 (E_RNA) where: Base-Base interactions energy: -603.937 where: short stacking energy: -245.322 Base-Backbone interact. energy: -0.326 local terms energy: -272.281454 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -61.272 flat angles P-C4'-P energy: -42.925 tors. eta vs tors. theta energy: -65.635 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1057.308077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.308077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.108077 (E_RNA) where: Base-Base interactions energy: -612.082 where: short stacking energy: -252.397 Base-Backbone interact. energy: -0.729 local terms energy: -248.297619 where: bonds (distance) C4'-P energy: -50.981 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -65.752 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -60.621 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -996.543288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.543288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.143288 (E_RNA) where: Base-Base interactions energy: -586.376 where: short stacking energy: -239.228 Base-Backbone interact. energy: -1.373 local terms energy: -214.393712 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -48.963 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -52.712 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1325.977107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.977107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.177107 (E_RNA) where: Base-Base interactions energy: -786.084 where: short stacking energy: -315.731 Base-Backbone interact. energy: 1.240 local terms energy: -341.333860 where: bonds (distance) C4'-P energy: -55.661 bonds (distance) P-C4' energy: -73.521 flat angles C4'-P-C4' energy: -67.496 flat angles P-C4'-P energy: -45.204 tors. eta vs tors. theta energy: -99.452 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1293.860139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.860139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.060139 (E_RNA) where: Base-Base interactions energy: -769.304 where: short stacking energy: -314.010 Base-Backbone interact. energy: -3.166 local terms energy: -321.590087 where: bonds (distance) C4'-P energy: -57.204 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -73.648 flat angles P-C4'-P energy: -43.023 tors. eta vs tors. theta energy: -92.962 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1240.347455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.347455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.147455 (E_RNA) where: Base-Base interactions energy: -719.093 where: short stacking energy: -289.742 Base-Backbone interact. energy: -1.399 local terms energy: -323.655133 where: bonds (distance) C4'-P energy: -67.046 bonds (distance) P-C4' energy: -60.955 flat angles C4'-P-C4' energy: -69.191 flat angles P-C4'-P energy: -44.647 tors. eta vs tors. theta energy: -81.816 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1232.982056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.982056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.782056 (E_RNA) where: Base-Base interactions energy: -739.880 where: short stacking energy: -295.413 Base-Backbone interact. energy: -1.154 local terms energy: -295.747529 where: bonds (distance) C4'-P energy: -57.556 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -63.687 flat angles P-C4'-P energy: -41.286 tors. eta vs tors. theta energy: -86.910 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1226.307811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.307811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.707811 (E_RNA) where: Base-Base interactions energy: -717.958 where: short stacking energy: -306.527 Base-Backbone interact. energy: -1.560 local terms energy: -305.189494 where: bonds (distance) C4'-P energy: -58.752 bonds (distance) P-C4' energy: -59.908 flat angles C4'-P-C4' energy: -60.171 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -90.360 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1181.435025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.435025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.635025 (E_RNA) where: Base-Base interactions energy: -696.744 where: short stacking energy: -292.825 Base-Backbone interact. energy: -0.732 local terms energy: -293.158835 where: bonds (distance) C4'-P energy: -62.017 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -66.945 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -81.049 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1102.916330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.916330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.516330 (E_RNA) where: Base-Base interactions energy: -633.473 where: short stacking energy: -248.892 Base-Backbone interact. energy: -0.968 local terms energy: -274.075842 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -60.590 flat angles C4'-P-C4' energy: -63.668 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -69.679 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1070.637852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.637852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.837852 (E_RNA) where: Base-Base interactions energy: -608.269 where: short stacking energy: -248.429 Base-Backbone interact. energy: -1.094 local terms energy: -261.475046 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -56.784 flat angles P-C4'-P energy: -43.323 tors. eta vs tors. theta energy: -59.984 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1071.011158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.011158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.411158 (E_RNA) where: Base-Base interactions energy: -626.605 where: short stacking energy: -255.881 Base-Backbone interact. energy: 0.320 local terms energy: -252.126937 where: bonds (distance) C4'-P energy: -52.180 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -69.028 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -983.904620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.904620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.104620 (E_RNA) where: Base-Base interactions energy: -548.888 where: short stacking energy: -212.054 Base-Backbone interact. energy: -1.402 local terms energy: -233.814299 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -38.346 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1328.118179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.118179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.318179 (E_RNA) where: Base-Base interactions energy: -784.073 where: short stacking energy: -322.944 Base-Backbone interact. energy: -2.413 local terms energy: -341.832394 where: bonds (distance) C4'-P energy: -55.171 bonds (distance) P-C4' energy: -67.574 flat angles C4'-P-C4' energy: -73.113 flat angles P-C4'-P energy: -50.441 tors. eta vs tors. theta energy: -95.533 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1275.722787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.722787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.722787 (E_RNA) where: Base-Base interactions energy: -762.830 where: short stacking energy: -297.752 Base-Backbone interact. energy: -1.181 local terms energy: -313.711175 where: bonds (distance) C4'-P energy: -58.208 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -63.150 flat angles P-C4'-P energy: -44.542 tors. eta vs tors. theta energy: -92.539 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1240.993236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.993236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.793236 (E_RNA) where: Base-Base interactions energy: -757.274 where: short stacking energy: -292.298 Base-Backbone interact. energy: -0.674 local terms energy: -286.844394 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -63.848 flat angles P-C4'-P energy: -41.681 tors. eta vs tors. theta energy: -84.130 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1235.700429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.700429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.900429 (E_RNA) where: Base-Base interactions energy: -726.864 where: short stacking energy: -287.624 Base-Backbone interact. energy: -0.435 local terms energy: -308.601674 where: bonds (distance) C4'-P energy: -55.315 bonds (distance) P-C4' energy: -58.525 flat angles C4'-P-C4' energy: -66.731 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -90.105 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1222.988877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.988877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.188877 (E_RNA) where: Base-Base interactions energy: -728.414 where: short stacking energy: -296.251 Base-Backbone interact. energy: -1.721 local terms energy: -293.053916 where: bonds (distance) C4'-P energy: -52.400 bonds (distance) P-C4' energy: -57.189 flat angles C4'-P-C4' energy: -61.397 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -87.781 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1128.328881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.328881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.128881 (E_RNA) where: Base-Base interactions energy: -649.722 where: short stacking energy: -268.008 Base-Backbone interact. energy: -0.637 local terms energy: -281.770011 where: bonds (distance) C4'-P energy: -53.261 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -80.879 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1149.877019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.877019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.877019 (E_RNA) where: Base-Base interactions energy: -669.681 where: short stacking energy: -258.602 Base-Backbone interact. energy: -1.100 local terms energy: -281.096251 where: bonds (distance) C4'-P energy: -57.001 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -56.724 flat angles P-C4'-P energy: -41.606 tors. eta vs tors. theta energy: -77.384 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1057.505788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.505788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.705788 (E_RNA) where: Base-Base interactions energy: -606.820 where: short stacking energy: -238.479 Base-Backbone interact. energy: -0.219 local terms energy: -250.666743 where: bonds (distance) C4'-P energy: -56.478 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -56.472 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1044.001527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.001527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.001527 (E_RNA) where: Base-Base interactions energy: -609.027 where: short stacking energy: -242.712 Base-Backbone interact. energy: 5.209 local terms energy: -242.183287 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -63.642 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -971.224130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.224130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.624130 (E_RNA) where: Base-Base interactions energy: -530.476 where: short stacking energy: -199.113 Base-Backbone interact. energy: -1.179 local terms energy: -246.969519 where: bonds (distance) C4'-P energy: -55.057 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -59.867 flat angles P-C4'-P energy: -40.837 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1326.409203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.409203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.809203 (E_RNA) where: Base-Base interactions energy: -781.858 where: short stacking energy: -313.013 Base-Backbone interact. energy: -0.738 local terms energy: -351.213842 where: bonds (distance) C4'-P energy: -62.667 bonds (distance) P-C4' energy: -66.784 flat angles C4'-P-C4' energy: -71.403 flat angles P-C4'-P energy: -55.720 tors. eta vs tors. theta energy: -94.640 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1292.989134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.989134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.189134 (E_RNA) where: Base-Base interactions energy: -763.561 where: short stacking energy: -316.038 Base-Backbone interact. energy: 0.575 local terms energy: -330.203638 where: bonds (distance) C4'-P energy: -62.447 bonds (distance) P-C4' energy: -60.307 flat angles C4'-P-C4' energy: -65.742 flat angles P-C4'-P energy: -47.432 tors. eta vs tors. theta energy: -94.276 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1280.426283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.426283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.626283 (E_RNA) where: Base-Base interactions energy: -773.370 where: short stacking energy: -303.665 Base-Backbone interact. energy: 1.919 local terms energy: -309.175098 where: bonds (distance) C4'-P energy: -59.728 bonds (distance) P-C4' energy: -55.422 flat angles C4'-P-C4' energy: -60.718 flat angles P-C4'-P energy: -50.630 tors. eta vs tors. theta energy: -82.676 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1233.109027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.109027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.309027 (E_RNA) where: Base-Base interactions energy: -741.451 where: short stacking energy: -300.059 Base-Backbone interact. energy: 1.501 local terms energy: -293.359305 where: bonds (distance) C4'-P energy: -52.253 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -60.640 flat angles P-C4'-P energy: -45.577 tors. eta vs tors. theta energy: -79.944 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1235.296491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.296491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.496491 (E_RNA) where: Base-Base interactions energy: -743.027 where: short stacking energy: -295.842 Base-Backbone interact. energy: 1.355 local terms energy: -293.824850 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -62.943 flat angles P-C4'-P energy: -44.776 tors. eta vs tors. theta energy: -94.397 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1143.810401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.810401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.610401 (E_RNA) where: Base-Base interactions energy: -650.807 where: short stacking energy: -267.026 Base-Backbone interact. energy: -0.799 local terms energy: -296.003658 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -59.040 flat angles C4'-P-C4' energy: -64.275 flat angles P-C4'-P energy: -43.856 tors. eta vs tors. theta energy: -78.547 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1135.011571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.011571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.211571 (E_RNA) where: Base-Base interactions energy: -674.373 where: short stacking energy: -256.524 Base-Backbone interact. energy: 8.264 local terms energy: -269.102485 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -54.756 flat angles C4'-P-C4' energy: -54.830 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -72.212 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1043.535791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.535791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.335791 (E_RNA) where: Base-Base interactions energy: -586.399 where: short stacking energy: -239.715 Base-Backbone interact. energy: -2.238 local terms energy: -258.699137 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -65.521 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -58.766 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1004.788916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.788916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.988916 (E_RNA) where: Base-Base interactions energy: -558.873 where: short stacking energy: -217.612 Base-Backbone interact. energy: -1.344 local terms energy: -253.772319 where: bonds (distance) C4'-P energy: -55.678 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -60.080 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -56.154 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1022.036714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.036714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.636714 (E_RNA) where: Base-Base interactions energy: -574.762 where: short stacking energy: -241.667 Base-Backbone interact. energy: -1.800 local terms energy: -251.075217 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -67.962 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1337.675741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.675741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.675741 (E_RNA) where: Base-Base interactions energy: -813.492 where: short stacking energy: -323.843 Base-Backbone interact. energy: -2.012 local terms energy: -324.171154 where: bonds (distance) C4'-P energy: -57.281 bonds (distance) P-C4' energy: -60.847 flat angles C4'-P-C4' energy: -70.359 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -94.347 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1287.886325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.886325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.886325 (E_RNA) where: Base-Base interactions energy: -768.919 where: short stacking energy: -294.678 Base-Backbone interact. energy: -1.361 local terms energy: -319.606536 where: bonds (distance) C4'-P energy: -64.087 bonds (distance) P-C4' energy: -61.070 flat angles C4'-P-C4' energy: -68.312 flat angles P-C4'-P energy: -47.773 tors. eta vs tors. theta energy: -78.364 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1256.450069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.450069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.250069 (E_RNA) where: Base-Base interactions energy: -726.316 where: short stacking energy: -315.042 Base-Backbone interact. energy: 1.656 local terms energy: -335.589875 where: bonds (distance) C4'-P energy: -54.751 bonds (distance) P-C4' energy: -66.681 flat angles C4'-P-C4' energy: -68.530 flat angles P-C4'-P energy: -49.552 tors. eta vs tors. theta energy: -96.076 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1241.414409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.414409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.614409 (E_RNA) where: Base-Base interactions energy: -727.878 where: short stacking energy: -287.505 Base-Backbone interact. energy: -3.790 local terms energy: -309.945795 where: bonds (distance) C4'-P energy: -52.801 bonds (distance) P-C4' energy: -60.079 flat angles C4'-P-C4' energy: -65.320 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -93.012 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1202.895795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.895795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.895795 (E_RNA) where: Base-Base interactions energy: -699.804 where: short stacking energy: -279.857 Base-Backbone interact. energy: -0.463 local terms energy: -304.629070 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -62.081 flat angles C4'-P-C4' energy: -61.228 flat angles P-C4'-P energy: -42.152 tors. eta vs tors. theta energy: -89.749 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1117.643135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.643135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.043135 (E_RNA) where: Base-Base interactions energy: -675.213 where: short stacking energy: -263.384 Base-Backbone interact. energy: 3.283 local terms energy: -253.112537 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -55.451 flat angles P-C4'-P energy: -41.525 tors. eta vs tors. theta energy: -68.024 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1104.049198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.049198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.049198 (E_RNA) where: Base-Base interactions energy: -654.879 where: short stacking energy: -254.001 Base-Backbone interact. energy: 1.463 local terms energy: -261.633195 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -55.251 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -69.870 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1023.256489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.256489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.256489 (E_RNA) where: Base-Base interactions energy: -586.320 where: short stacking energy: -234.865 Base-Backbone interact. energy: -1.655 local terms energy: -237.281506 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -60.177 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1040.275307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.275307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.275307 (E_RNA) where: Base-Base interactions energy: -592.537 where: short stacking energy: -239.222 Base-Backbone interact. energy: -1.323 local terms energy: -248.415553 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -51.718 flat angles P-C4'-P energy: -42.907 tors. eta vs tors. theta energy: -60.226 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -991.163284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.163284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.163284 (E_RNA) where: Base-Base interactions energy: -560.412 where: short stacking energy: -225.260 Base-Backbone interact. energy: -1.794 local terms energy: -230.957305 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -54.652 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1337.550337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.550337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.750337 (E_RNA) where: Base-Base interactions energy: -814.144 where: short stacking energy: -315.612 Base-Backbone interact. energy: 0.272 local terms energy: -323.878078 where: bonds (distance) C4'-P energy: -55.449 bonds (distance) P-C4' energy: -59.894 flat angles C4'-P-C4' energy: -66.888 flat angles P-C4'-P energy: -48.611 tors. eta vs tors. theta energy: -93.035 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1300.051243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.051243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.251243 (E_RNA) where: Base-Base interactions energy: -759.741 where: short stacking energy: -311.936 Base-Backbone interact. energy: -2.245 local terms energy: -338.265282 where: bonds (distance) C4'-P energy: -57.300 bonds (distance) P-C4' energy: -62.710 flat angles C4'-P-C4' energy: -72.707 flat angles P-C4'-P energy: -50.674 tors. eta vs tors. theta energy: -94.874 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1271.404055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.404055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.804055 (E_RNA) where: Base-Base interactions energy: -751.236 where: short stacking energy: -284.517 Base-Backbone interact. energy: -2.017 local terms energy: -316.551348 where: bonds (distance) C4'-P energy: -65.145 bonds (distance) P-C4' energy: -54.467 flat angles C4'-P-C4' energy: -64.480 flat angles P-C4'-P energy: -45.426 tors. eta vs tors. theta energy: -87.034 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1240.745019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.745019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.545019 (E_RNA) where: Base-Base interactions energy: -738.886 where: short stacking energy: -298.328 Base-Backbone interact. energy: -0.870 local terms energy: -304.789499 where: bonds (distance) C4'-P energy: -54.163 bonds (distance) P-C4' energy: -58.030 flat angles C4'-P-C4' energy: -63.650 flat angles P-C4'-P energy: -41.060 tors. eta vs tors. theta energy: -87.887 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1200.853750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.853750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.653750 (E_RNA) where: Base-Base interactions energy: -705.311 where: short stacking energy: -278.517 Base-Backbone interact. energy: -1.818 local terms energy: -297.525503 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -56.813 flat angles C4'-P-C4' energy: -61.661 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -88.327 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1136.350935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.350935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.550935 (E_RNA) where: Base-Base interactions energy: -676.400 where: short stacking energy: -259.494 Base-Backbone interact. energy: -1.634 local terms energy: -258.517531 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -53.082 flat angles C4'-P-C4' energy: -55.631 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -72.823 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1086.491018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.491018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.091018 (E_RNA) where: Base-Base interactions energy: -630.459 where: short stacking energy: -259.958 Base-Backbone interact. energy: 0.747 local terms energy: -262.378597 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -51.661 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -74.788 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1025.441339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.441339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.841339 (E_RNA) where: Base-Base interactions energy: -590.574 where: short stacking energy: -229.784 Base-Backbone interact. energy: -2.302 local terms energy: -230.965424 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -55.892 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1036.244606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.244606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.044606 (E_RNA) where: Base-Base interactions energy: -586.036 where: short stacking energy: -245.087 Base-Backbone interact. energy: -0.153 local terms energy: -253.855172 where: bonds (distance) C4'-P energy: -55.180 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -63.035 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -60.642 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1003.808784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.808784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.008784 (E_RNA) where: Base-Base interactions energy: -560.062 where: short stacking energy: -227.722 Base-Backbone interact. energy: 1.176 local terms energy: -245.123029 where: bonds (distance) C4'-P energy: -61.455 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -59.005 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -54.645 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1323.899033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.899033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.899033 (E_RNA) where: Base-Base interactions energy: -789.277 where: short stacking energy: -321.835 Base-Backbone interact. energy: -0.478 local terms energy: -336.144183 where: bonds (distance) C4'-P energy: -58.433 bonds (distance) P-C4' energy: -67.953 flat angles C4'-P-C4' energy: -64.976 flat angles P-C4'-P energy: -49.901 tors. eta vs tors. theta energy: -94.881 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1294.602740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.602740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.002740 (E_RNA) where: Base-Base interactions energy: -767.204 where: short stacking energy: -313.122 Base-Backbone interact. energy: -1.867 local terms energy: -323.931120 where: bonds (distance) C4'-P energy: -61.855 bonds (distance) P-C4' energy: -59.986 flat angles C4'-P-C4' energy: -60.425 flat angles P-C4'-P energy: -47.218 tors. eta vs tors. theta energy: -94.448 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1275.031421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.031421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.231421 (E_RNA) where: Base-Base interactions energy: -762.526 where: short stacking energy: -291.262 Base-Backbone interact. energy: -1.243 local terms energy: -311.462723 where: bonds (distance) C4'-P energy: -53.129 bonds (distance) P-C4' energy: -57.687 flat angles C4'-P-C4' energy: -67.521 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -89.293 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1244.061800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.061800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.861800 (E_RNA) where: Base-Base interactions energy: -746.275 where: short stacking energy: -311.161 Base-Backbone interact. energy: -0.930 local terms energy: -300.657170 where: bonds (distance) C4'-P energy: -55.660 bonds (distance) P-C4' energy: -56.929 flat angles C4'-P-C4' energy: -61.436 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -92.990 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1213.235169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.235169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.235169 (E_RNA) where: Base-Base interactions energy: -733.013 where: short stacking energy: -286.078 Base-Backbone interact. energy: -0.424 local terms energy: -290.798684 where: bonds (distance) C4'-P energy: -56.341 bonds (distance) P-C4' energy: -51.096 flat angles C4'-P-C4' energy: -62.322 flat angles P-C4'-P energy: -44.996 tors. eta vs tors. theta energy: -76.044 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1081.939600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.939600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.339600 (E_RNA) where: Base-Base interactions energy: -631.483 where: short stacking energy: -232.837 Base-Backbone interact. energy: -3.722 local terms energy: -254.134787 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -72.201 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1080.426290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.426290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.626290 (E_RNA) where: Base-Base interactions energy: -613.745 where: short stacking energy: -251.746 Base-Backbone interact. energy: 0.192 local terms energy: -267.073238 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -58.424 flat angles P-C4'-P energy: -40.337 tors. eta vs tors. theta energy: -70.950 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1027.726353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.726353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.526353 (E_RNA) where: Base-Base interactions energy: -583.276 where: short stacking energy: -237.626 Base-Backbone interact. energy: 0.918 local terms energy: -249.169015 where: bonds (distance) C4'-P energy: -54.090 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -53.262 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1020.334905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.334905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.734905 (E_RNA) where: Base-Base interactions energy: -574.276 where: short stacking energy: -220.887 Base-Backbone interact. energy: -1.148 local terms energy: -243.311074 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -67.945 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -61.846 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -987.230279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.230279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.030279 (E_RNA) where: Base-Base interactions energy: -546.676 where: short stacking energy: -216.025 Base-Backbone interact. energy: 0.565 local terms energy: -244.918832 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -59.996 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -56.911 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1323.517684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.517684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.917684 (E_RNA) where: Base-Base interactions energy: -792.777 where: short stacking energy: -318.333 Base-Backbone interact. energy: -1.125 local terms energy: -328.015381 where: bonds (distance) C4'-P energy: -53.445 bonds (distance) P-C4' energy: -68.274 flat angles C4'-P-C4' energy: -68.291 flat angles P-C4'-P energy: -47.265 tors. eta vs tors. theta energy: -90.739 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1304.493692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.493692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.093692 (E_RNA) where: Base-Base interactions energy: -776.899 where: short stacking energy: -303.575 Base-Backbone interact. energy: -3.174 local terms energy: -330.020274 where: bonds (distance) C4'-P energy: -60.512 bonds (distance) P-C4' energy: -60.463 flat angles C4'-P-C4' energy: -61.835 flat angles P-C4'-P energy: -52.154 tors. eta vs tors. theta energy: -95.056 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1274.513522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.513522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.713522 (E_RNA) where: Base-Base interactions energy: -753.382 where: short stacking energy: -311.875 Base-Backbone interact. energy: -1.069 local terms energy: -320.262637 where: bonds (distance) C4'-P energy: -58.182 bonds (distance) P-C4' energy: -58.503 flat angles C4'-P-C4' energy: -64.407 flat angles P-C4'-P energy: -48.364 tors. eta vs tors. theta energy: -90.807 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1263.385172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.385172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.785172 (E_RNA) where: Base-Base interactions energy: -746.820 where: short stacking energy: -305.673 Base-Backbone interact. energy: -0.778 local terms energy: -314.187526 where: bonds (distance) C4'-P energy: -56.881 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -72.060 flat angles P-C4'-P energy: -47.525 tors. eta vs tors. theta energy: -89.791 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1183.287179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.287179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.287179 (E_RNA) where: Base-Base interactions energy: -710.748 where: short stacking energy: -282.346 Base-Backbone interact. energy: -0.889 local terms energy: -282.650738 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -56.509 flat angles C4'-P-C4' energy: -58.794 flat angles P-C4'-P energy: -44.219 tors. eta vs tors. theta energy: -78.841 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1092.340067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.340067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.340067 (E_RNA) where: Base-Base interactions energy: -630.248 where: short stacking energy: -250.450 Base-Backbone interact. energy: -0.596 local terms energy: -263.495649 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -65.922 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -68.818 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1093.264328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.264328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.464328 (E_RNA) where: Base-Base interactions energy: -640.255 where: short stacking energy: -259.550 Base-Backbone interact. energy: 1.857 local terms energy: -255.065849 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -58.151 flat angles P-C4'-P energy: -37.368 tors. eta vs tors. theta energy: -67.690 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1047.216478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.216478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.816478 (E_RNA) where: Base-Base interactions energy: -613.033 where: short stacking energy: -233.158 Base-Backbone interact. energy: 3.299 local terms energy: -252.083065 where: bonds (distance) C4'-P energy: -52.674 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -62.414 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -65.308 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -988.426955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.426955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.426955 (E_RNA) where: Base-Base interactions energy: -556.486 where: short stacking energy: -229.741 Base-Backbone interact. energy: 1.058 local terms energy: -243.998515 where: bonds (distance) C4'-P energy: -59.935 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -56.640 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -54.400 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -991.980935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.980935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.580935 (E_RNA) where: Base-Base interactions energy: -557.655 where: short stacking energy: -220.113 Base-Backbone interact. energy: -0.331 local terms energy: -239.595245 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -57.386 flat angles C4'-P-C4' energy: -60.434 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1313.272745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.272745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.472745 (E_RNA) where: Base-Base interactions energy: -781.446 where: short stacking energy: -304.198 Base-Backbone interact. energy: -1.600 local terms energy: -330.426915 where: bonds (distance) C4'-P energy: -55.244 bonds (distance) P-C4' energy: -63.546 flat angles C4'-P-C4' energy: -66.879 flat angles P-C4'-P energy: -54.405 tors. eta vs tors. theta energy: -90.352 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1290.206318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.206318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.806318 (E_RNA) where: Base-Base interactions energy: -770.211 where: short stacking energy: -316.347 Base-Backbone interact. energy: -2.910 local terms energy: -322.685124 where: bonds (distance) C4'-P energy: -59.376 bonds (distance) P-C4' energy: -53.933 flat angles C4'-P-C4' energy: -69.127 flat angles P-C4'-P energy: -49.816 tors. eta vs tors. theta energy: -90.433 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1263.191290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.191290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.991290 (E_RNA) where: Base-Base interactions energy: -755.280 where: short stacking energy: -289.723 Base-Backbone interact. energy: -1.981 local terms energy: -309.730983 where: bonds (distance) C4'-P energy: -58.556 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -66.710 flat angles P-C4'-P energy: -48.269 tors. eta vs tors. theta energy: -83.639 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1251.007349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.007349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.407349 (E_RNA) where: Base-Base interactions energy: -729.294 where: short stacking energy: -300.462 Base-Backbone interact. energy: 0.818 local terms energy: -320.931032 where: bonds (distance) C4'-P energy: -58.472 bonds (distance) P-C4' energy: -60.464 flat angles C4'-P-C4' energy: -59.561 flat angles P-C4'-P energy: -47.917 tors. eta vs tors. theta energy: -94.517 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1188.546397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.546397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.546397 (E_RNA) where: Base-Base interactions energy: -702.814 where: short stacking energy: -306.115 Base-Backbone interact. energy: 0.964 local terms energy: -288.696669 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -61.404 flat angles C4'-P-C4' energy: -54.386 flat angles P-C4'-P energy: -46.562 tors. eta vs tors. theta energy: -79.597 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1122.781857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.781857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.981857 (E_RNA) where: Base-Base interactions energy: -630.461 where: short stacking energy: -262.730 Base-Backbone interact. energy: -0.930 local terms energy: -291.590908 where: bonds (distance) C4'-P energy: -56.206 bonds (distance) P-C4' energy: -61.928 flat angles C4'-P-C4' energy: -57.150 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -74.475 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1087.309415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.309415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.309415 (E_RNA) where: Base-Base interactions energy: -613.928 where: short stacking energy: -245.151 Base-Backbone interact. energy: -0.420 local terms energy: -274.961336 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -39.489 tors. eta vs tors. theta energy: -80.163 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1022.351501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.351501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.751501 (E_RNA) where: Base-Base interactions energy: -595.441 where: short stacking energy: -221.961 Base-Backbone interact. energy: -1.412 local terms energy: -232.897994 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -59.513 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1027.142028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.142028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.942028 (E_RNA) where: Base-Base interactions energy: -566.735 where: short stacking energy: -222.396 Base-Backbone interact. energy: -0.848 local terms energy: -263.359263 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -66.559 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -57.397 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1012.664508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.664508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.864508 (E_RNA) where: Base-Base interactions energy: -579.999 where: short stacking energy: -230.063 Base-Backbone interact. energy: -2.905 local terms energy: -238.960371 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -65.984 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1317.463754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.463754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.263754 (E_RNA) where: Base-Base interactions energy: -793.525 where: short stacking energy: -317.598 Base-Backbone interact. energy: -0.688 local terms energy: -327.049905 where: bonds (distance) C4'-P energy: -56.154 bonds (distance) P-C4' energy: -65.370 flat angles C4'-P-C4' energy: -65.208 flat angles P-C4'-P energy: -53.472 tors. eta vs tors. theta energy: -86.846 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1287.789201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.789201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.789201 (E_RNA) where: Base-Base interactions energy: -773.277 where: short stacking energy: -310.610 Base-Backbone interact. energy: -0.562 local terms energy: -315.950654 where: bonds (distance) C4'-P energy: -59.247 bonds (distance) P-C4' energy: -59.221 flat angles C4'-P-C4' energy: -61.238 flat angles P-C4'-P energy: -42.436 tors. eta vs tors. theta energy: -93.808 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1271.196815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.196815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.196815 (E_RNA) where: Base-Base interactions energy: -767.239 where: short stacking energy: -304.439 Base-Backbone interact. energy: 1.057 local terms energy: -307.014952 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -61.420 flat angles C4'-P-C4' energy: -63.795 flat angles P-C4'-P energy: -48.412 tors. eta vs tors. theta energy: -85.599 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1228.315331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.315331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.315331 (E_RNA) where: Base-Base interactions energy: -731.107 where: short stacking energy: -277.073 Base-Backbone interact. energy: -0.617 local terms energy: -298.591095 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -53.249 flat angles C4'-P-C4' energy: -66.302 flat angles P-C4'-P energy: -47.782 tors. eta vs tors. theta energy: -81.867 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1201.086997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.086997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.286997 (E_RNA) where: Base-Base interactions energy: -712.490 where: short stacking energy: -292.751 Base-Backbone interact. energy: -0.507 local terms energy: -288.289632 where: bonds (distance) C4'-P energy: -53.183 bonds (distance) P-C4' energy: -52.279 flat angles C4'-P-C4' energy: -61.876 flat angles P-C4'-P energy: -41.271 tors. eta vs tors. theta energy: -79.681 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1105.996836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.996836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.396836 (E_RNA) where: Base-Base interactions energy: -642.421 where: short stacking energy: -252.174 Base-Backbone interact. energy: 2.285 local terms energy: -264.261083 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -61.268 flat angles P-C4'-P energy: -43.911 tors. eta vs tors. theta energy: -71.510 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1060.671584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.671584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.871584 (E_RNA) where: Base-Base interactions energy: -608.681 where: short stacking energy: -256.417 Base-Backbone interact. energy: -1.004 local terms energy: -260.186644 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -53.613 flat angles C4'-P-C4' energy: -58.226 flat angles P-C4'-P energy: -43.930 tors. eta vs tors. theta energy: -65.055 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1023.186510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.186510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.786510 (E_RNA) where: Base-Base interactions energy: -581.414 where: short stacking energy: -222.553 Base-Backbone interact. energy: -0.331 local terms energy: -247.040902 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -55.309 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -56.732 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1025.176777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.176777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.576777 (E_RNA) where: Base-Base interactions energy: -609.690 where: short stacking energy: -243.226 Base-Backbone interact. energy: 3.094 local terms energy: -225.981191 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -60.247 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -980.028859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.028859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.028859 (E_RNA) where: Base-Base interactions energy: -549.577 where: short stacking energy: -212.026 Base-Backbone interact. energy: 0.283 local terms energy: -232.734190 where: bonds (distance) C4'-P energy: -55.238 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1315.573975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.573975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.373975 (E_RNA) where: Base-Base interactions energy: -786.223 where: short stacking energy: -309.876 Base-Backbone interact. energy: -0.925 local terms energy: -332.226097 where: bonds (distance) C4'-P energy: -58.530 bonds (distance) P-C4' energy: -59.152 flat angles C4'-P-C4' energy: -73.657 flat angles P-C4'-P energy: -46.559 tors. eta vs tors. theta energy: -94.328 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1297.531148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.531148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.331148 (E_RNA) where: Base-Base interactions energy: -778.033 where: short stacking energy: -312.573 Base-Backbone interact. energy: 0.190 local terms energy: -323.488367 where: bonds (distance) C4'-P energy: -52.235 bonds (distance) P-C4' energy: -64.398 flat angles C4'-P-C4' energy: -72.146 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -93.026 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1242.949982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.949982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.949982 (E_RNA) where: Base-Base interactions energy: -735.815 where: short stacking energy: -293.353 Base-Backbone interact. energy: -0.649 local terms energy: -308.486027 where: bonds (distance) C4'-P energy: -62.424 bonds (distance) P-C4' energy: -59.763 flat angles C4'-P-C4' energy: -70.106 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -82.585 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1240.238776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.238776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.238776 (E_RNA) where: Base-Base interactions energy: -735.295 where: short stacking energy: -296.536 Base-Backbone interact. energy: 3.100 local terms energy: -310.043604 where: bonds (distance) C4'-P energy: -59.323 bonds (distance) P-C4' energy: -65.087 flat angles C4'-P-C4' energy: -55.792 flat angles P-C4'-P energy: -43.312 tors. eta vs tors. theta energy: -86.529 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1191.885270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.885270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.685270 (E_RNA) where: Base-Base interactions energy: -694.901 where: short stacking energy: -281.397 Base-Backbone interact. energy: 1.465 local terms energy: -302.249633 where: bonds (distance) C4'-P energy: -59.615 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -69.620 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -86.225 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1100.797991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.797991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.997991 (E_RNA) where: Base-Base interactions energy: -594.152 where: short stacking energy: -247.985 Base-Backbone interact. energy: -1.199 local terms energy: -305.646161 where: bonds (distance) C4'-P energy: -67.023 bonds (distance) P-C4' energy: -61.221 flat angles C4'-P-C4' energy: -63.764 flat angles P-C4'-P energy: -46.761 tors. eta vs tors. theta energy: -66.877 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1046.569570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.569570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.769570 (E_RNA) where: Base-Base interactions energy: -619.110 where: short stacking energy: -249.071 Base-Backbone interact. energy: -1.175 local terms energy: -235.484892 where: bonds (distance) C4'-P energy: -50.844 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -60.714 flat angles P-C4'-P energy: -38.776 tors. eta vs tors. theta energy: -56.044 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1019.616742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.616742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.016742 (E_RNA) where: Base-Base interactions energy: -566.682 where: short stacking energy: -225.921 Base-Backbone interact. energy: 0.768 local terms energy: -261.103006 where: bonds (distance) C4'-P energy: -49.771 bonds (distance) P-C4' energy: -58.084 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -44.071 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -999.373072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.373072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.373072 (E_RNA) where: Base-Base interactions energy: -571.973 where: short stacking energy: -221.840 Base-Backbone interact. energy: -2.700 local terms energy: -235.699721 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -58.401 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -973.862009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.862009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.262009 (E_RNA) where: Base-Base interactions energy: -551.683 where: short stacking energy: -217.036 Base-Backbone interact. energy: -2.655 local terms energy: -226.923855 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -63.495 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1317.783995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.783995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.983995 (E_RNA) where: Base-Base interactions energy: -796.953 where: short stacking energy: -314.498 Base-Backbone interact. energy: 0.819 local terms energy: -321.849800 where: bonds (distance) C4'-P energy: -49.519 bonds (distance) P-C4' energy: -58.380 flat angles C4'-P-C4' energy: -74.492 flat angles P-C4'-P energy: -47.296 tors. eta vs tors. theta energy: -92.163 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1297.158830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.158830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.358830 (E_RNA) where: Base-Base interactions energy: -783.510 where: short stacking energy: -317.357 Base-Backbone interact. energy: -0.900 local terms energy: -312.948255 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -70.709 flat angles P-C4'-P energy: -47.446 tors. eta vs tors. theta energy: -91.619 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1253.940058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.940058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.940058 (E_RNA) where: Base-Base interactions energy: -742.537 where: short stacking energy: -283.689 Base-Backbone interact. energy: -1.654 local terms energy: -311.749204 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -57.833 flat angles C4'-P-C4' energy: -70.085 flat angles P-C4'-P energy: -46.712 tors. eta vs tors. theta energy: -83.699 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1215.929030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.929030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.129030 (E_RNA) where: Base-Base interactions energy: -717.380 where: short stacking energy: -292.043 Base-Backbone interact. energy: -1.803 local terms energy: -296.946284 where: bonds (distance) C4'-P energy: -53.767 bonds (distance) P-C4' energy: -60.720 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -48.518 tors. eta vs tors. theta energy: -79.652 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1221.193966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.193966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.193966 (E_RNA) where: Base-Base interactions energy: -718.579 where: short stacking energy: -296.245 Base-Backbone interact. energy: -1.357 local terms energy: -303.257531 where: bonds (distance) C4'-P energy: -51.497 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -64.551 flat angles P-C4'-P energy: -43.615 tors. eta vs tors. theta energy: -92.141 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1131.276082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.276082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.876082 (E_RNA) where: Base-Base interactions energy: -632.765 where: short stacking energy: -251.372 Base-Backbone interact. energy: 0.985 local terms energy: -305.096337 where: bonds (distance) C4'-P energy: -60.359 bonds (distance) P-C4' energy: -57.565 flat angles C4'-P-C4' energy: -67.179 flat angles P-C4'-P energy: -44.693 tors. eta vs tors. theta energy: -75.300 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1051.512543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.512543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.712543 (E_RNA) where: Base-Base interactions energy: -602.212 where: short stacking energy: -246.277 Base-Backbone interact. energy: -0.421 local terms energy: -249.079028 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -57.686 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -58.630 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1012.584985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.584985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.784985 (E_RNA) where: Base-Base interactions energy: -560.751 where: short stacking energy: -232.139 Base-Backbone interact. energy: -3.081 local terms energy: -257.953167 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -56.530 flat angles C4'-P-C4' energy: -56.059 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -53.454 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1030.121971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.121971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.321971 (E_RNA) where: Base-Base interactions energy: -589.390 where: short stacking energy: -245.537 Base-Backbone interact. energy: 3.546 local terms energy: -244.478139 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -61.839 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -55.187 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1001.263863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.263863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.263863 (E_RNA) where: Base-Base interactions energy: -566.992 where: short stacking energy: -232.695 Base-Backbone interact. energy: -0.604 local terms energy: -244.667039 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -63.577 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -59.608 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1333.742391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.742391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.742391 (E_RNA) where: Base-Base interactions energy: -787.132 where: short stacking energy: -329.076 Base-Backbone interact. energy: -0.805 local terms energy: -347.805576 where: bonds (distance) C4'-P energy: -62.518 bonds (distance) P-C4' energy: -64.310 flat angles C4'-P-C4' energy: -68.424 flat angles P-C4'-P energy: -57.463 tors. eta vs tors. theta energy: -95.091 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1283.687935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.687935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.087935 (E_RNA) where: Base-Base interactions energy: -772.062 where: short stacking energy: -323.539 Base-Backbone interact. energy: -0.947 local terms energy: -318.078710 where: bonds (distance) C4'-P energy: -59.590 bonds (distance) P-C4' energy: -58.205 flat angles C4'-P-C4' energy: -69.997 flat angles P-C4'-P energy: -42.461 tors. eta vs tors. theta energy: -87.825 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1252.247477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.247477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.247477 (E_RNA) where: Base-Base interactions energy: -758.025 where: short stacking energy: -298.088 Base-Backbone interact. energy: -0.347 local terms energy: -295.875902 where: bonds (distance) C4'-P energy: -52.422 bonds (distance) P-C4' energy: -56.358 flat angles C4'-P-C4' energy: -63.953 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -81.032 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1258.273029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.273029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.073029 (E_RNA) where: Base-Base interactions energy: -757.646 where: short stacking energy: -300.687 Base-Backbone interact. energy: -1.206 local terms energy: -303.220862 where: bonds (distance) C4'-P energy: -53.166 bonds (distance) P-C4' energy: -66.142 flat angles C4'-P-C4' energy: -62.866 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -84.509 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1180.650053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.650053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.050053 (E_RNA) where: Base-Base interactions energy: -691.758 where: short stacking energy: -292.483 Base-Backbone interact. energy: -1.372 local terms energy: -285.919955 where: bonds (distance) C4'-P energy: -53.224 bonds (distance) P-C4' energy: -60.413 flat angles C4'-P-C4' energy: -55.763 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -78.806 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1113.863769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.863769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.463769 (E_RNA) where: Base-Base interactions energy: -638.653 where: short stacking energy: -244.800 Base-Backbone interact. energy: -1.072 local terms energy: -279.737991 where: bonds (distance) C4'-P energy: -59.986 bonds (distance) P-C4' energy: -55.689 flat angles C4'-P-C4' energy: -60.127 flat angles P-C4'-P energy: -39.297 tors. eta vs tors. theta energy: -64.639 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1075.441042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.441042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.841042 (E_RNA) where: Base-Base interactions energy: -630.103 where: short stacking energy: -253.721 Base-Backbone interact. energy: -0.725 local terms energy: -243.013097 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -63.351 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -53.605 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1049.183974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.183974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.983974 (E_RNA) where: Base-Base interactions energy: -581.499 where: short stacking energy: -239.306 Base-Backbone interact. energy: -0.307 local terms energy: -271.178205 where: bonds (distance) C4'-P energy: -63.135 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -51.496 tors. eta vs tors. theta energy: -57.598 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -969.308148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.308148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.508148 (E_RNA) where: Base-Base interactions energy: -545.448 where: short stacking energy: -215.092 Base-Backbone interact. energy: -1.089 local terms energy: -231.970421 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -59.693 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1017.519858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.519858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.519858 (E_RNA) where: Base-Base interactions energy: -584.366 where: short stacking energy: -225.553 Base-Backbone interact. energy: -2.454 local terms energy: -232.699743 where: bonds (distance) C4'-P energy: -50.265 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1319.770786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.770786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.770786 (E_RNA) where: Base-Base interactions energy: -795.410 where: short stacking energy: -327.722 Base-Backbone interact. energy: -0.428 local terms energy: -325.932821 where: bonds (distance) C4'-P energy: -59.388 bonds (distance) P-C4' energy: -63.931 flat angles C4'-P-C4' energy: -61.125 flat angles P-C4'-P energy: -45.400 tors. eta vs tors. theta energy: -96.089 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1297.294308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.294308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.294308 (E_RNA) where: Base-Base interactions energy: -768.497 where: short stacking energy: -300.859 Base-Backbone interact. energy: -0.968 local terms energy: -329.829393 where: bonds (distance) C4'-P energy: -60.515 bonds (distance) P-C4' energy: -57.802 flat angles C4'-P-C4' energy: -69.007 flat angles P-C4'-P energy: -45.777 tors. eta vs tors. theta energy: -96.728 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1251.739360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.739360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.539360 (E_RNA) where: Base-Base interactions energy: -740.959 where: short stacking energy: -301.249 Base-Backbone interact. energy: -2.366 local terms energy: -312.214257 where: bonds (distance) C4'-P energy: -62.580 bonds (distance) P-C4' energy: -63.272 flat angles C4'-P-C4' energy: -65.656 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -85.153 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1241.363773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.363773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.763773 (E_RNA) where: Base-Base interactions energy: -721.299 where: short stacking energy: -283.230 Base-Backbone interact. energy: -1.786 local terms energy: -316.679308 where: bonds (distance) C4'-P energy: -60.784 bonds (distance) P-C4' energy: -62.109 flat angles C4'-P-C4' energy: -67.442 flat angles P-C4'-P energy: -44.885 tors. eta vs tors. theta energy: -81.460 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1172.978610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.978610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.578610 (E_RNA) where: Base-Base interactions energy: -692.568 where: short stacking energy: -299.742 Base-Backbone interact. energy: -1.689 local terms energy: -284.321101 where: bonds (distance) C4'-P energy: -50.190 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -60.596 flat angles P-C4'-P energy: -47.468 tors. eta vs tors. theta energy: -81.170 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1117.282070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.282070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.082070 (E_RNA) where: Base-Base interactions energy: -643.623 where: short stacking energy: -257.942 Base-Backbone interact. energy: -0.224 local terms energy: -286.235338 where: bonds (distance) C4'-P energy: -65.678 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -46.149 tors. eta vs tors. theta energy: -71.026 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1080.222174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.222174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.022174 (E_RNA) where: Base-Base interactions energy: -635.570 where: short stacking energy: -272.527 Base-Backbone interact. energy: 4.545 local terms energy: -252.996884 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -53.103 flat angles C4'-P-C4' energy: -55.146 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -70.668 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1060.017830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.017830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.217830 (E_RNA) where: Base-Base interactions energy: -613.824 where: short stacking energy: -230.386 Base-Backbone interact. energy: 0.836 local terms energy: -247.230194 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -58.084 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -59.981 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1053.431803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.431803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.231803 (E_RNA) where: Base-Base interactions energy: -616.187 where: short stacking energy: -258.408 Base-Backbone interact. energy: 1.548 local terms energy: -242.593138 where: bonds (distance) C4'-P energy: -56.989 bonds (distance) P-C4' energy: -56.553 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -54.045 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -993.964366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.964366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.964366 (E_RNA) where: Base-Base interactions energy: -565.015 where: short stacking energy: -235.353 Base-Backbone interact. energy: 0.835 local terms energy: -231.783629 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -54.246 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1327.167541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.167541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.567541 (E_RNA) where: Base-Base interactions energy: -804.031 where: short stacking energy: -308.407 Base-Backbone interact. energy: 1.277 local terms energy: -331.814130 where: bonds (distance) C4'-P energy: -57.094 bonds (distance) P-C4' energy: -59.393 flat angles C4'-P-C4' energy: -67.454 flat angles P-C4'-P energy: -52.581 tors. eta vs tors. theta energy: -95.292 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1286.399104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.399104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.399104 (E_RNA) where: Base-Base interactions energy: -761.877 where: short stacking energy: -320.609 Base-Backbone interact. energy: -0.197 local terms energy: -326.324517 where: bonds (distance) C4'-P energy: -58.942 bonds (distance) P-C4' energy: -55.049 flat angles C4'-P-C4' energy: -69.673 flat angles P-C4'-P energy: -49.312 tors. eta vs tors. theta energy: -93.348 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1222.112893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.112893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.512893 (E_RNA) where: Base-Base interactions energy: -746.063 where: short stacking energy: -283.198 Base-Backbone interact. energy: 1.059 local terms energy: -275.509257 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -55.122 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -40.735 tors. eta vs tors. theta energy: -75.974 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1223.743156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.743156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.143156 (E_RNA) where: Base-Base interactions energy: -725.813 where: short stacking energy: -310.582 Base-Backbone interact. energy: 0.363 local terms energy: -305.693568 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -60.002 flat angles P-C4'-P energy: -53.703 tors. eta vs tors. theta energy: -87.648 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1188.155318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.155318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.955318 (E_RNA) where: Base-Base interactions energy: -698.830 where: short stacking energy: -279.275 Base-Backbone interact. energy: -0.802 local terms energy: -292.323368 where: bonds (distance) C4'-P energy: -53.579 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -66.850 flat angles P-C4'-P energy: -39.259 tors. eta vs tors. theta energy: -78.695 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1169.250752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.250752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.050752 (E_RNA) where: Base-Base interactions energy: -677.176 where: short stacking energy: -265.201 Base-Backbone interact. energy: -1.308 local terms energy: -294.566619 where: bonds (distance) C4'-P energy: -62.514 bonds (distance) P-C4' energy: -55.779 flat angles C4'-P-C4' energy: -55.140 flat angles P-C4'-P energy: -51.146 tors. eta vs tors. theta energy: -69.988 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1096.871985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.871985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.071985 (E_RNA) where: Base-Base interactions energy: -622.172 where: short stacking energy: -260.014 Base-Backbone interact. energy: -0.942 local terms energy: -273.958182 where: bonds (distance) C4'-P energy: -49.641 bonds (distance) P-C4' energy: -56.715 flat angles C4'-P-C4' energy: -65.214 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -68.453 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1083.149941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.149941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.149941 (E_RNA) where: Base-Base interactions energy: -609.852 where: short stacking energy: -243.263 Base-Backbone interact. energy: -0.403 local terms energy: -274.894616 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -68.138 flat angles C4'-P-C4' energy: -59.229 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -65.547 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1018.982705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.982705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.982705 (E_RNA) where: Base-Base interactions energy: -590.307 where: short stacking energy: -236.707 Base-Backbone interact. energy: -1.842 local terms energy: -237.833750 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -59.018 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -68.137 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -992.824346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.824346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.624346 (E_RNA) where: Base-Base interactions energy: -549.618 where: short stacking energy: -222.301 Base-Backbone interact. energy: -0.534 local terms energy: -246.471941 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -60.020 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1335.288823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.288823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.688823 (E_RNA) where: Base-Base interactions energy: -796.042 where: short stacking energy: -305.626 Base-Backbone interact. energy: -1.054 local terms energy: -336.592372 where: bonds (distance) C4'-P energy: -58.803 bonds (distance) P-C4' energy: -56.312 flat angles C4'-P-C4' energy: -76.563 flat angles P-C4'-P energy: -48.630 tors. eta vs tors. theta energy: -96.285 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1303.059565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.059565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.859565 (E_RNA) where: Base-Base interactions energy: -756.829 where: short stacking energy: -318.611 Base-Backbone interact. energy: 0.395 local terms energy: -350.425128 where: bonds (distance) C4'-P energy: -61.665 bonds (distance) P-C4' energy: -66.708 flat angles C4'-P-C4' energy: -72.784 flat angles P-C4'-P energy: -47.419 tors. eta vs tors. theta energy: -101.851 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1245.836101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.836101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.236101 (E_RNA) where: Base-Base interactions energy: -726.184 where: short stacking energy: -300.290 Base-Backbone interact. energy: -1.045 local terms energy: -317.007232 where: bonds (distance) C4'-P energy: -57.814 bonds (distance) P-C4' energy: -53.773 flat angles C4'-P-C4' energy: -65.979 flat angles P-C4'-P energy: -48.443 tors. eta vs tors. theta energy: -90.998 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1211.750203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.750203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.950203 (E_RNA) where: Base-Base interactions energy: -719.022 where: short stacking energy: -305.671 Base-Backbone interact. energy: -0.893 local terms energy: -301.035476 where: bonds (distance) C4'-P energy: -48.695 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -65.737 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -94.136 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1227.296689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.296689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.696689 (E_RNA) where: Base-Base interactions energy: -722.760 where: short stacking energy: -291.470 Base-Backbone interact. energy: -0.428 local terms energy: -311.508165 where: bonds (distance) C4'-P energy: -54.632 bonds (distance) P-C4' energy: -62.084 flat angles C4'-P-C4' energy: -59.794 flat angles P-C4'-P energy: -43.555 tors. eta vs tors. theta energy: -91.443 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1137.042521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.042521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.442521 (E_RNA) where: Base-Base interactions energy: -673.704 where: short stacking energy: -277.265 Base-Backbone interact. energy: -3.191 local terms energy: -267.547254 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -56.139 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -75.247 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1087.013576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.013576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.213576 (E_RNA) where: Base-Base interactions energy: -641.469 where: short stacking energy: -250.492 Base-Backbone interact. energy: 1.187 local terms energy: -246.930936 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -59.041 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -60.504 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1103.700286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.700286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.500286 (E_RNA) where: Base-Base interactions energy: -625.206 where: short stacking energy: -255.907 Base-Backbone interact. energy: -0.951 local terms energy: -281.343872 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -59.318 flat angles C4'-P-C4' energy: -65.586 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -73.413 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1017.838006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.838006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.038006 (E_RNA) where: Base-Base interactions energy: -595.404 where: short stacking energy: -251.403 Base-Backbone interact. energy: 0.054 local terms energy: -222.688258 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -50.661 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -63.951 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -957.083946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.083946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.283946 (E_RNA) where: Base-Base interactions energy: -553.413 where: short stacking energy: -215.465 Base-Backbone interact. energy: -2.223 local terms energy: -210.647087 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1326.084626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.084626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.084626 (E_RNA) where: Base-Base interactions energy: -799.897 where: short stacking energy: -336.212 Base-Backbone interact. energy: -0.490 local terms energy: -327.697662 where: bonds (distance) C4'-P energy: -62.585 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -74.563 flat angles P-C4'-P energy: -41.698 tors. eta vs tors. theta energy: -96.870 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1334.561824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.561824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.561824 (E_RNA) where: Base-Base interactions energy: -793.693 where: short stacking energy: -326.672 Base-Backbone interact. energy: -1.235 local terms energy: -341.634297 where: bonds (distance) C4'-P energy: -64.917 bonds (distance) P-C4' energy: -66.415 flat angles C4'-P-C4' energy: -66.547 flat angles P-C4'-P energy: -48.352 tors. eta vs tors. theta energy: -95.403 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1276.098166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.098166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.898166 (E_RNA) where: Base-Base interactions energy: -751.511 where: short stacking energy: -305.681 Base-Backbone interact. energy: -1.923 local terms energy: -326.464237 where: bonds (distance) C4'-P energy: -58.368 bonds (distance) P-C4' energy: -56.207 flat angles C4'-P-C4' energy: -70.134 flat angles P-C4'-P energy: -52.250 tors. eta vs tors. theta energy: -89.506 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1246.464733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.464733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.064733 (E_RNA) where: Base-Base interactions energy: -739.251 where: short stacking energy: -304.415 Base-Backbone interact. energy: -0.480 local terms energy: -312.334158 where: bonds (distance) C4'-P energy: -57.148 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -67.732 flat angles P-C4'-P energy: -44.998 tors. eta vs tors. theta energy: -93.175 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1223.543095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.543095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.743095 (E_RNA) where: Base-Base interactions energy: -727.253 where: short stacking energy: -299.672 Base-Backbone interact. energy: -2.743 local terms energy: -302.746806 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -68.462 flat angles P-C4'-P energy: -55.855 tors. eta vs tors. theta energy: -87.256 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1132.375705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.375705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.175705 (E_RNA) where: Base-Base interactions energy: -685.407 where: short stacking energy: -292.246 Base-Backbone interact. energy: 1.440 local terms energy: -252.207956 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -57.755 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -82.508 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1100.224525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.224525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.224525 (E_RNA) where: Base-Base interactions energy: -644.582 where: short stacking energy: -257.286 Base-Backbone interact. energy: -3.071 local terms energy: -254.571831 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -60.026 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -57.748 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1054.230873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.230873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.630873 (E_RNA) where: Base-Base interactions energy: -601.974 where: short stacking energy: -250.892 Base-Backbone interact. energy: -0.910 local terms energy: -267.747060 where: bonds (distance) C4'-P energy: -59.584 bonds (distance) P-C4' energy: -54.784 flat angles C4'-P-C4' energy: -53.492 flat angles P-C4'-P energy: -40.860 tors. eta vs tors. theta energy: -59.028 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1033.114128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.114128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.714128 (E_RNA) where: Base-Base interactions energy: -579.235 where: short stacking energy: -231.191 Base-Backbone interact. energy: 2.343 local terms energy: -261.822146 where: bonds (distance) C4'-P energy: -55.645 bonds (distance) P-C4' energy: -58.015 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -65.502 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -969.905572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.905572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.705572 (E_RNA) where: Base-Base interactions energy: -545.154 where: short stacking energy: -214.213 Base-Backbone interact. energy: -0.468 local terms energy: -237.083243 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -55.332 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1336.644473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.644473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.244473 (E_RNA) where: Base-Base interactions energy: -808.064 where: short stacking energy: -322.492 Base-Backbone interact. energy: -1.525 local terms energy: -332.655285 where: bonds (distance) C4'-P energy: -56.679 bonds (distance) P-C4' energy: -58.164 flat angles C4'-P-C4' energy: -74.468 flat angles P-C4'-P energy: -49.225 tors. eta vs tors. theta energy: -94.119 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1314.516862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.516862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.516862 (E_RNA) where: Base-Base interactions energy: -791.393 where: short stacking energy: -320.660 Base-Backbone interact. energy: -0.373 local terms energy: -324.750658 where: bonds (distance) C4'-P energy: -60.673 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -67.877 flat angles P-C4'-P energy: -49.745 tors. eta vs tors. theta energy: -94.054 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1242.956058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.956058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.356058 (E_RNA) where: Base-Base interactions energy: -732.609 where: short stacking energy: -306.436 Base-Backbone interact. energy: -1.492 local terms energy: -307.255718 where: bonds (distance) C4'-P energy: -57.873 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -65.203 flat angles P-C4'-P energy: -45.927 tors. eta vs tors. theta energy: -88.952 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1248.509456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.509456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.709456 (E_RNA) where: Base-Base interactions energy: -737.153 where: short stacking energy: -301.556 Base-Backbone interact. energy: -0.656 local terms energy: -310.900985 where: bonds (distance) C4'-P energy: -56.884 bonds (distance) P-C4' energy: -59.869 flat angles C4'-P-C4' energy: -66.893 flat angles P-C4'-P energy: -46.436 tors. eta vs tors. theta energy: -80.819 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1194.313502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.313502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.713502 (E_RNA) where: Base-Base interactions energy: -702.503 where: short stacking energy: -290.903 Base-Backbone interact. energy: -0.870 local terms energy: -289.340787 where: bonds (distance) C4'-P energy: -58.532 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -65.309 flat angles P-C4'-P energy: -47.004 tors. eta vs tors. theta energy: -78.761 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1139.820580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.820580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.620580 (E_RNA) where: Base-Base interactions energy: -664.364 where: short stacking energy: -284.425 Base-Backbone interact. energy: 1.955 local terms energy: -290.211962 where: bonds (distance) C4'-P energy: -54.041 bonds (distance) P-C4' energy: -57.984 flat angles C4'-P-C4' energy: -56.186 flat angles P-C4'-P energy: -42.914 tors. eta vs tors. theta energy: -79.088 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1068.017379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.017379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.417379 (E_RNA) where: Base-Base interactions energy: -605.058 where: short stacking energy: -250.027 Base-Backbone interact. energy: 0.145 local terms energy: -261.503854 where: bonds (distance) C4'-P energy: -57.338 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -62.309 flat angles P-C4'-P energy: -43.231 tors. eta vs tors. theta energy: -56.568 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1086.524590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.524590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.524590 (E_RNA) where: Base-Base interactions energy: -624.626 where: short stacking energy: -245.249 Base-Backbone interact. energy: -0.863 local terms energy: -263.035318 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -53.726 flat angles C4'-P-C4' energy: -61.939 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -62.177 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1009.816572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.816572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.216572 (E_RNA) where: Base-Base interactions energy: -558.968 where: short stacking energy: -206.458 Base-Backbone interact. energy: -1.674 local terms energy: -247.574628 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -62.182 flat angles C4'-P-C4' energy: -56.587 flat angles P-C4'-P energy: -46.447 tors. eta vs tors. theta energy: -53.472 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -989.118673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.118673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.318673 (E_RNA) where: Base-Base interactions energy: -570.960 where: short stacking energy: -243.202 Base-Backbone interact. energy: -0.572 local terms energy: -226.786612 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -57.518 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1337.786929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.786929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.186929 (E_RNA) where: Base-Base interactions energy: -805.541 where: short stacking energy: -312.716 Base-Backbone interact. energy: -1.129 local terms energy: -338.516819 where: bonds (distance) C4'-P energy: -62.720 bonds (distance) P-C4' energy: -59.444 flat angles C4'-P-C4' energy: -66.295 flat angles P-C4'-P energy: -58.384 tors. eta vs tors. theta energy: -91.673 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1320.245945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.245945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.845945 (E_RNA) where: Base-Base interactions energy: -793.767 where: short stacking energy: -321.664 Base-Backbone interact. energy: -1.057 local terms energy: -331.021638 where: bonds (distance) C4'-P energy: -66.279 bonds (distance) P-C4' energy: -65.666 flat angles C4'-P-C4' energy: -72.661 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -95.868 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1240.600769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.600769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.000769 (E_RNA) where: Base-Base interactions energy: -734.553 where: short stacking energy: -311.434 Base-Backbone interact. energy: -0.211 local terms energy: -304.237205 where: bonds (distance) C4'-P energy: -64.282 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -64.987 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -84.565 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1224.636254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.636254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.436254 (E_RNA) where: Base-Base interactions energy: -734.238 where: short stacking energy: -300.156 Base-Backbone interact. energy: -1.151 local terms energy: -293.047776 where: bonds (distance) C4'-P energy: -51.392 bonds (distance) P-C4' energy: -62.418 flat angles C4'-P-C4' energy: -61.896 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -88.491 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1242.899316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.899316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.099316 (E_RNA) where: Base-Base interactions energy: -745.529 where: short stacking energy: -307.640 Base-Backbone interact. energy: 1.554 local terms energy: -299.123994 where: bonds (distance) C4'-P energy: -60.622 bonds (distance) P-C4' energy: -55.940 flat angles C4'-P-C4' energy: -58.910 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -90.879 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1148.951157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.951157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.351157 (E_RNA) where: Base-Base interactions energy: -680.629 where: short stacking energy: -274.416 Base-Backbone interact. energy: -1.161 local terms energy: -274.561248 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -52.186 flat angles C4'-P-C4' energy: -61.024 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -79.655 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1053.851567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.851567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.051567 (E_RNA) where: Base-Base interactions energy: -597.390 where: short stacking energy: -239.997 Base-Backbone interact. energy: -1.646 local terms energy: -255.015633 where: bonds (distance) C4'-P energy: -54.113 bonds (distance) P-C4' energy: -54.052 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -40.038 tors. eta vs tors. theta energy: -56.750 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1083.902748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.902748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.702748 (E_RNA) where: Base-Base interactions energy: -641.268 where: short stacking energy: -241.178 Base-Backbone interact. energy: -1.580 local terms energy: -244.854437 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -62.571 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -58.596 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1032.167057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.167057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.767057 (E_RNA) where: Base-Base interactions energy: -581.746 where: short stacking energy: -230.361 Base-Backbone interact. energy: 0.615 local terms energy: -256.636681 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -58.516 flat angles C4'-P-C4' energy: -61.939 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -54.563 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1001.367431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.367431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.567431 (E_RNA) where: Base-Base interactions energy: -565.104 where: short stacking energy: -225.450 Base-Backbone interact. energy: 1.781 local terms energy: -238.244526 where: bonds (distance) C4'-P energy: -51.724 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -57.116 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1320.658269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.658269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.058269 (E_RNA) where: Base-Base interactions energy: -795.253 where: short stacking energy: -316.283 Base-Backbone interact. energy: -1.173 local terms energy: -331.632751 where: bonds (distance) C4'-P energy: -62.412 bonds (distance) P-C4' energy: -65.659 flat angles C4'-P-C4' energy: -69.549 flat angles P-C4'-P energy: -42.936 tors. eta vs tors. theta energy: -91.077 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1305.955941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.955941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.355941 (E_RNA) where: Base-Base interactions energy: -777.457 where: short stacking energy: -326.266 Base-Backbone interact. energy: 0.044 local terms energy: -326.943143 where: bonds (distance) C4'-P energy: -57.374 bonds (distance) P-C4' energy: -61.969 flat angles C4'-P-C4' energy: -66.834 flat angles P-C4'-P energy: -44.749 tors. eta vs tors. theta energy: -96.017 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1230.847408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.847408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.247408 (E_RNA) where: Base-Base interactions energy: -709.242 where: short stacking energy: -280.131 Base-Backbone interact. energy: -0.591 local terms energy: -319.413696 where: bonds (distance) C4'-P energy: -56.773 bonds (distance) P-C4' energy: -60.954 flat angles C4'-P-C4' energy: -64.115 flat angles P-C4'-P energy: -51.786 tors. eta vs tors. theta energy: -85.785 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1238.772116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.772116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.972116 (E_RNA) where: Base-Base interactions energy: -726.615 where: short stacking energy: -303.208 Base-Backbone interact. energy: -1.969 local terms energy: -310.388091 where: bonds (distance) C4'-P energy: -52.738 bonds (distance) P-C4' energy: -64.968 flat angles C4'-P-C4' energy: -60.522 flat angles P-C4'-P energy: -40.982 tors. eta vs tors. theta energy: -91.178 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1194.898223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.898223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.898223 (E_RNA) where: Base-Base interactions energy: -713.615 where: short stacking energy: -288.161 Base-Backbone interact. energy: 1.689 local terms energy: -284.972394 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -50.493 tors. eta vs tors. theta energy: -83.017 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1140.377980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.377980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.377980 (E_RNA) where: Base-Base interactions energy: -665.253 where: short stacking energy: -269.117 Base-Backbone interact. energy: 0.242 local terms energy: -277.367365 where: bonds (distance) C4'-P energy: -51.569 bonds (distance) P-C4' energy: -52.667 flat angles C4'-P-C4' energy: -61.209 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -76.066 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1107.379840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.379840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.179840 (E_RNA) where: Base-Base interactions energy: -617.745 where: short stacking energy: -244.097 Base-Backbone interact. energy: -0.291 local terms energy: -293.143776 where: bonds (distance) C4'-P energy: -57.324 bonds (distance) P-C4' energy: -55.628 flat angles C4'-P-C4' energy: -56.712 flat angles P-C4'-P energy: -46.239 tors. eta vs tors. theta energy: -77.241 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1032.807359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.807359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.207359 (E_RNA) where: Base-Base interactions energy: -612.205 where: short stacking energy: -234.092 Base-Backbone interact. energy: 0.673 local terms energy: -228.675342 where: bonds (distance) C4'-P energy: -53.868 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -41.519 tors. eta vs tors. theta energy: -57.364 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1018.920939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.920939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.120939 (E_RNA) where: Base-Base interactions energy: -560.328 where: short stacking energy: -233.763 Base-Backbone interact. energy: -1.621 local terms energy: -257.171868 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -57.074 flat angles C4'-P-C4' energy: -69.415 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -55.597 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1006.080882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.080882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.280882 (E_RNA) where: Base-Base interactions energy: -573.803 where: short stacking energy: -233.143 Base-Backbone interact. energy: -0.055 local terms energy: -241.423865 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -57.069 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -63.932 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1356.438187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.438187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.238187 (E_RNA) where: Base-Base interactions energy: -805.513 where: short stacking energy: -321.078 Base-Backbone interact. energy: -2.425 local terms energy: -352.300282 where: bonds (distance) C4'-P energy: -64.230 bonds (distance) P-C4' energy: -65.038 flat angles C4'-P-C4' energy: -73.930 flat angles P-C4'-P energy: -55.988 tors. eta vs tors. theta energy: -93.114 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1270.584486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.584486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.984486 (E_RNA) where: Base-Base interactions energy: -746.238 where: short stacking energy: -311.617 Base-Backbone interact. energy: -0.936 local terms energy: -321.810983 where: bonds (distance) C4'-P energy: -61.602 bonds (distance) P-C4' energy: -56.721 flat angles C4'-P-C4' energy: -65.132 flat angles P-C4'-P energy: -45.356 tors. eta vs tors. theta energy: -93.000 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1252.584160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.584160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.784160 (E_RNA) where: Base-Base interactions energy: -746.986 where: short stacking energy: -318.072 Base-Backbone interact. energy: -1.011 local terms energy: -313.787447 where: bonds (distance) C4'-P energy: -54.930 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -67.390 flat angles P-C4'-P energy: -46.096 tors. eta vs tors. theta energy: -91.524 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1252.839053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.839053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.239053 (E_RNA) where: Base-Base interactions energy: -738.453 where: short stacking energy: -308.026 Base-Backbone interact. energy: 0.174 local terms energy: -312.960097 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -53.121 flat angles C4'-P-C4' energy: -71.797 flat angles P-C4'-P energy: -47.580 tors. eta vs tors. theta energy: -91.219 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1223.652774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.652774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.252774 (E_RNA) where: Base-Base interactions energy: -730.874 where: short stacking energy: -290.864 Base-Backbone interact. energy: 1.746 local terms energy: -300.124632 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -58.230 flat angles C4'-P-C4' energy: -69.235 flat angles P-C4'-P energy: -53.081 tors. eta vs tors. theta energy: -73.478 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1157.721222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.721222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.121222 (E_RNA) where: Base-Base interactions energy: -666.377 where: short stacking energy: -274.095 Base-Backbone interact. energy: -0.212 local terms energy: -298.532591 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -55.675 flat angles C4'-P-C4' energy: -59.219 flat angles P-C4'-P energy: -45.294 tors. eta vs tors. theta energy: -87.017 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1098.262505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.262505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.662505 (E_RNA) where: Base-Base interactions energy: -635.010 where: short stacking energy: -248.797 Base-Backbone interact. energy: 0.602 local terms energy: -271.254324 where: bonds (distance) C4'-P energy: -61.061 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -57.847 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -71.300 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1043.216306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.216306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.616306 (E_RNA) where: Base-Base interactions energy: -601.808 where: short stacking energy: -230.019 Base-Backbone interact. energy: -0.765 local terms energy: -239.043863 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -62.139 flat angles P-C4'-P energy: -49.254 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1006.043208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.043208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.643208 (E_RNA) where: Base-Base interactions energy: -562.887 where: short stacking energy: -229.233 Base-Backbone interact. energy: 0.465 local terms energy: -249.221181 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -63.243 flat angles C4'-P-C4' energy: -54.486 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -55.541 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -971.919856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.919856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.919856 (E_RNA) where: Base-Base interactions energy: -554.135 where: short stacking energy: -229.360 Base-Backbone interact. energy: -0.474 local terms energy: -219.310337 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -58.797 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1333.011209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.011209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.811209 (E_RNA) where: Base-Base interactions energy: -792.893 where: short stacking energy: -310.861 Base-Backbone interact. energy: -1.053 local terms energy: -342.865937 where: bonds (distance) C4'-P energy: -61.193 bonds (distance) P-C4' energy: -59.428 flat angles C4'-P-C4' energy: -72.146 flat angles P-C4'-P energy: -55.205 tors. eta vs tors. theta energy: -94.894 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1297.416776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.416776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.616776 (E_RNA) where: Base-Base interactions energy: -792.346 where: short stacking energy: -315.715 Base-Backbone interact. energy: 0.935 local terms energy: -306.205988 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -69.499 flat angles P-C4'-P energy: -48.552 tors. eta vs tors. theta energy: -86.969 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1231.436208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.436208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.836208 (E_RNA) where: Base-Base interactions energy: -716.591 where: short stacking energy: -295.937 Base-Backbone interact. energy: -1.132 local terms energy: -312.113529 where: bonds (distance) C4'-P energy: -57.894 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -70.136 flat angles P-C4'-P energy: -47.835 tors. eta vs tors. theta energy: -83.305 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1226.839377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.839377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.039377 (E_RNA) where: Base-Base interactions energy: -732.238 where: short stacking energy: -289.964 Base-Backbone interact. energy: -1.421 local terms energy: -293.380443 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -68.526 flat angles P-C4'-P energy: -40.970 tors. eta vs tors. theta energy: -86.512 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1192.917281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.917281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.917281 (E_RNA) where: Base-Base interactions energy: -694.464 where: short stacking energy: -284.681 Base-Backbone interact. energy: 0.173 local terms energy: -300.626659 where: bonds (distance) C4'-P energy: -54.990 bonds (distance) P-C4' energy: -57.155 flat angles C4'-P-C4' energy: -62.279 flat angles P-C4'-P energy: -46.627 tors. eta vs tors. theta energy: -79.575 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1209.147712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.147712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.347712 (E_RNA) where: Base-Base interactions energy: -739.485 where: short stacking energy: -304.765 Base-Backbone interact. energy: -0.640 local terms energy: -269.222395 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -60.072 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -89.605 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1088.274486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.274486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.674486 (E_RNA) where: Base-Base interactions energy: -621.871 where: short stacking energy: -252.327 Base-Backbone interact. energy: -0.257 local terms energy: -264.545777 where: bonds (distance) C4'-P energy: -52.778 bonds (distance) P-C4' energy: -59.121 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -40.841 tors. eta vs tors. theta energy: -64.732 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1049.110599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.110599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.110599 (E_RNA) where: Base-Base interactions energy: -584.597 where: short stacking energy: -245.790 Base-Backbone interact. energy: -1.454 local terms energy: -265.060462 where: bonds (distance) C4'-P energy: -57.285 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -57.240 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -64.042 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -990.165245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.165245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.165245 (E_RNA) where: Base-Base interactions energy: -570.773 where: short stacking energy: -217.470 Base-Backbone interact. energy: -3.387 local terms energy: -218.005601 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1022.252397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.252397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.652397 (E_RNA) where: Base-Base interactions energy: -562.127 where: short stacking energy: -225.049 Base-Backbone interact. energy: 1.208 local terms energy: -268.733258 where: bonds (distance) C4'-P energy: -55.659 bonds (distance) P-C4' energy: -52.783 flat angles C4'-P-C4' energy: -58.151 flat angles P-C4'-P energy: -43.485 tors. eta vs tors. theta energy: -58.655 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1320.644780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.644780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.844780 (E_RNA) where: Base-Base interactions energy: -794.944 where: short stacking energy: -309.873 Base-Backbone interact. energy: -1.169 local terms energy: -324.731623 where: bonds (distance) C4'-P energy: -58.659 bonds (distance) P-C4' energy: -60.549 flat angles C4'-P-C4' energy: -70.198 flat angles P-C4'-P energy: -42.221 tors. eta vs tors. theta energy: -93.104 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1301.834492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.834492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.234492 (E_RNA) where: Base-Base interactions energy: -767.966 where: short stacking energy: -300.903 Base-Backbone interact. energy: -2.055 local terms energy: -330.213615 where: bonds (distance) C4'-P energy: -57.886 bonds (distance) P-C4' energy: -62.197 flat angles C4'-P-C4' energy: -69.362 flat angles P-C4'-P energy: -50.744 tors. eta vs tors. theta energy: -90.024 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1274.811529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.811529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.411529 (E_RNA) where: Base-Base interactions energy: -760.676 where: short stacking energy: -316.103 Base-Backbone interact. energy: -0.252 local terms energy: -319.484266 where: bonds (distance) C4'-P energy: -57.928 bonds (distance) P-C4' energy: -61.075 flat angles C4'-P-C4' energy: -64.388 flat angles P-C4'-P energy: -45.892 tors. eta vs tors. theta energy: -90.202 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1222.709196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.709196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.909196 (E_RNA) where: Base-Base interactions energy: -727.382 where: short stacking energy: -277.600 Base-Backbone interact. energy: -0.466 local terms energy: -295.061382 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -62.812 flat angles C4'-P-C4' energy: -59.061 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -84.534 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1180.051760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.051760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.651760 (E_RNA) where: Base-Base interactions energy: -685.603 where: short stacking energy: -272.744 Base-Backbone interact. energy: -1.907 local terms energy: -298.141856 where: bonds (distance) C4'-P energy: -55.090 bonds (distance) P-C4' energy: -53.368 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -50.077 tors. eta vs tors. theta energy: -83.933 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1194.376166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.376166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.976166 (E_RNA) where: Base-Base interactions energy: -701.574 where: short stacking energy: -287.135 Base-Backbone interact. energy: -0.414 local terms energy: -297.987441 where: bonds (distance) C4'-P energy: -55.369 bonds (distance) P-C4' energy: -57.758 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -45.443 tors. eta vs tors. theta energy: -80.325 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1084.842012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.842012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.842012 (E_RNA) where: Base-Base interactions energy: -624.204 where: short stacking energy: -260.957 Base-Backbone interact. energy: 0.376 local terms energy: -263.014245 where: bonds (distance) C4'-P energy: -55.067 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -54.200 flat angles P-C4'-P energy: -41.313 tors. eta vs tors. theta energy: -68.033 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1025.152104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.152104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.952104 (E_RNA) where: Base-Base interactions energy: -554.540 where: short stacking energy: -213.333 Base-Backbone interact. energy: -1.687 local terms energy: -272.725372 where: bonds (distance) C4'-P energy: -56.239 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -55.699 flat angles P-C4'-P energy: -47.953 tors. eta vs tors. theta energy: -59.351 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1011.648835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.648835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.448835 (E_RNA) where: Base-Base interactions energy: -564.036 where: short stacking energy: -233.196 Base-Backbone interact. energy: 0.726 local terms energy: -252.138995 where: bonds (distance) C4'-P energy: -67.910 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -68.419 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -992.118169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.118169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.718169 (E_RNA) where: Base-Base interactions energy: -574.446 where: short stacking energy: -242.162 Base-Backbone interact. energy: -0.236 local terms energy: -223.035910 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -55.961 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1332.033680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.033680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.433680 (E_RNA) where: Base-Base interactions energy: -778.619 where: short stacking energy: -322.619 Base-Backbone interact. energy: 0.842 local terms energy: -352.656873 where: bonds (distance) C4'-P energy: -66.999 bonds (distance) P-C4' energy: -66.522 flat angles C4'-P-C4' energy: -73.833 flat angles P-C4'-P energy: -47.667 tors. eta vs tors. theta energy: -97.636 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1278.365015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.365015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.565015 (E_RNA) where: Base-Base interactions energy: -759.340 where: short stacking energy: -295.980 Base-Backbone interact. energy: -1.080 local terms energy: -318.145094 where: bonds (distance) C4'-P energy: -63.412 bonds (distance) P-C4' energy: -63.876 flat angles C4'-P-C4' energy: -63.159 flat angles P-C4'-P energy: -44.935 tors. eta vs tors. theta energy: -82.763 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1277.040557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.040557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.440557 (E_RNA) where: Base-Base interactions energy: -757.397 where: short stacking energy: -312.485 Base-Backbone interact. energy: -1.161 local terms energy: -316.882717 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -65.707 flat angles C4'-P-C4' energy: -67.284 flat angles P-C4'-P energy: -49.771 tors. eta vs tors. theta energy: -87.597 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1220.521380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.521380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.721380 (E_RNA) where: Base-Base interactions energy: -712.727 where: short stacking energy: -295.358 Base-Backbone interact. energy: 1.358 local terms energy: -309.352529 where: bonds (distance) C4'-P energy: -56.656 bonds (distance) P-C4' energy: -52.828 flat angles C4'-P-C4' energy: -65.461 flat angles P-C4'-P energy: -42.522 tors. eta vs tors. theta energy: -91.886 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1224.049197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.049197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.649197 (E_RNA) where: Base-Base interactions energy: -724.582 where: short stacking energy: -303.232 Base-Backbone interact. energy: -0.610 local terms energy: -304.457700 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -65.188 flat angles P-C4'-P energy: -46.207 tors. eta vs tors. theta energy: -94.656 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1134.179896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.179896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.179896 (E_RNA) where: Base-Base interactions energy: -656.900 where: short stacking energy: -276.851 Base-Backbone interact. energy: -1.247 local terms energy: -278.032651 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -52.391 flat angles C4'-P-C4' energy: -61.480 flat angles P-C4'-P energy: -41.144 tors. eta vs tors. theta energy: -78.793 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1075.834746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.834746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.834746 (E_RNA) where: Base-Base interactions energy: -633.003 where: short stacking energy: -253.026 Base-Backbone interact. energy: -0.535 local terms energy: -244.297121 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -56.064 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -67.047 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1081.331208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.331208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.331208 (E_RNA) where: Base-Base interactions energy: -605.839 where: short stacking energy: -240.716 Base-Backbone interact. energy: -1.473 local terms energy: -276.019247 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -63.497 flat angles C4'-P-C4' energy: -62.245 flat angles P-C4'-P energy: -41.960 tors. eta vs tors. theta energy: -59.344 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1011.112262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.112262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.712262 (E_RNA) where: Base-Base interactions energy: -559.724 where: short stacking energy: -221.425 Base-Backbone interact. energy: -1.002 local terms energy: -255.986548 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -51.223 flat angles C4'-P-C4' energy: -59.103 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -65.275 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1012.422220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.422220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.422220 (E_RNA) where: Base-Base interactions energy: -565.763 where: short stacking energy: -209.678 Base-Backbone interact. energy: 1.454 local terms energy: -250.112727 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -60.864 flat angles C4'-P-C4' energy: -56.774 flat angles P-C4'-P energy: -43.806 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1318.584537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.584537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.184537 (E_RNA) where: Base-Base interactions energy: -800.486 where: short stacking energy: -305.715 Base-Backbone interact. energy: 2.626 local terms energy: -326.324729 where: bonds (distance) C4'-P energy: -59.899 bonds (distance) P-C4' energy: -59.818 flat angles C4'-P-C4' energy: -71.649 flat angles P-C4'-P energy: -38.745 tors. eta vs tors. theta energy: -96.214 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1291.488391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.488391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.688391 (E_RNA) where: Base-Base interactions energy: -776.509 where: short stacking energy: -315.214 Base-Backbone interact. energy: -0.604 local terms energy: -314.575053 where: bonds (distance) C4'-P energy: -57.834 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -64.448 flat angles P-C4'-P energy: -47.855 tors. eta vs tors. theta energy: -89.769 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1253.495090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.495090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.295090 (E_RNA) where: Base-Base interactions energy: -754.523 where: short stacking energy: -293.238 Base-Backbone interact. energy: 0.140 local terms energy: -302.911899 where: bonds (distance) C4'-P energy: -55.400 bonds (distance) P-C4' energy: -53.005 flat angles C4'-P-C4' energy: -69.660 flat angles P-C4'-P energy: -41.907 tors. eta vs tors. theta energy: -82.940 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1257.767235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.767235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.167235 (E_RNA) where: Base-Base interactions energy: -733.170 where: short stacking energy: -297.352 Base-Backbone interact. energy: -1.456 local terms energy: -321.541684 where: bonds (distance) C4'-P energy: -64.577 bonds (distance) P-C4' energy: -54.366 flat angles C4'-P-C4' energy: -67.055 flat angles P-C4'-P energy: -47.990 tors. eta vs tors. theta energy: -87.554 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1221.421225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.421225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.221225 (E_RNA) where: Base-Base interactions energy: -728.252 where: short stacking energy: -292.128 Base-Backbone interact. energy: -0.920 local terms energy: -296.048916 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -59.234 flat angles C4'-P-C4' energy: -57.628 flat angles P-C4'-P energy: -42.449 tors. eta vs tors. theta energy: -86.153 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1152.936499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.936499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.736499 (E_RNA) where: Base-Base interactions energy: -672.032 where: short stacking energy: -280.890 Base-Backbone interact. energy: 2.486 local terms energy: -287.190156 where: bonds (distance) C4'-P energy: -58.252 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -63.621 flat angles P-C4'-P energy: -44.685 tors. eta vs tors. theta energy: -73.662 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1071.101823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.101823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.301823 (E_RNA) where: Base-Base interactions energy: -611.370 where: short stacking energy: -246.113 Base-Backbone interact. energy: -0.095 local terms energy: -259.836689 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -62.589 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -62.375 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1085.160072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.160072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.960072 (E_RNA) where: Base-Base interactions energy: -635.970 where: short stacking energy: -259.601 Base-Backbone interact. energy: -1.812 local terms energy: -260.178394 where: bonds (distance) C4'-P energy: -56.757 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -64.736 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -65.182 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1045.852676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.852676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.652676 (E_RNA) where: Base-Base interactions energy: -582.950 where: short stacking energy: -235.290 Base-Backbone interact. energy: 0.244 local terms energy: -266.947077 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -62.930 flat angles P-C4'-P energy: -35.907 tors. eta vs tors. theta energy: -71.580 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -967.955314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.955314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.555314 (E_RNA) where: Base-Base interactions energy: -564.477 where: short stacking energy: -229.474 Base-Backbone interact. energy: -0.526 local terms energy: -208.552588 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1344.722762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.722762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.122762 (E_RNA) where: Base-Base interactions energy: -793.467 where: short stacking energy: -328.418 Base-Backbone interact. energy: -3.227 local terms energy: -346.429328 where: bonds (distance) C4'-P energy: -62.313 bonds (distance) P-C4' energy: -62.447 flat angles C4'-P-C4' energy: -70.265 flat angles P-C4'-P energy: -56.545 tors. eta vs tors. theta energy: -94.858 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1296.985793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.985793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.385793 (E_RNA) where: Base-Base interactions energy: -770.882 where: short stacking energy: -313.407 Base-Backbone interact. energy: -1.005 local terms energy: -323.498675 where: bonds (distance) C4'-P energy: -57.800 bonds (distance) P-C4' energy: -66.356 flat angles C4'-P-C4' energy: -64.881 flat angles P-C4'-P energy: -50.184 tors. eta vs tors. theta energy: -84.278 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1270.258360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.258360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.458360 (E_RNA) where: Base-Base interactions energy: -753.580 where: short stacking energy: -311.512 Base-Backbone interact. energy: -0.849 local terms energy: -316.029783 where: bonds (distance) C4'-P energy: -56.181 bonds (distance) P-C4' energy: -56.785 flat angles C4'-P-C4' energy: -66.924 flat angles P-C4'-P energy: -48.272 tors. eta vs tors. theta energy: -87.869 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1196.812253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.812253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.212253 (E_RNA) where: Base-Base interactions energy: -704.103 where: short stacking energy: -274.675 Base-Backbone interact. energy: -0.636 local terms energy: -290.473589 where: bonds (distance) C4'-P energy: -53.430 bonds (distance) P-C4' energy: -57.504 flat angles C4'-P-C4' energy: -65.228 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -75.816 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1204.717842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.717842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.517842 (E_RNA) where: Base-Base interactions energy: -695.071 where: short stacking energy: -288.481 Base-Backbone interact. energy: -0.642 local terms energy: -312.804942 where: bonds (distance) C4'-P energy: -65.645 bonds (distance) P-C4' energy: -57.096 flat angles C4'-P-C4' energy: -61.408 flat angles P-C4'-P energy: -41.244 tors. eta vs tors. theta energy: -87.413 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1153.013641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.013641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.213641 (E_RNA) where: Base-Base interactions energy: -668.303 where: short stacking energy: -294.749 Base-Backbone interact. energy: -0.171 local terms energy: -293.740154 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -64.171 flat angles P-C4'-P energy: -43.045 tors. eta vs tors. theta energy: -85.437 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1112.789461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.789461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.789461 (E_RNA) where: Base-Base interactions energy: -640.460 where: short stacking energy: -259.029 Base-Backbone interact. energy: 0.121 local terms energy: -274.450983 where: bonds (distance) C4'-P energy: -53.462 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -61.920 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -73.997 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1079.664586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.664586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.264586 (E_RNA) where: Base-Base interactions energy: -599.973 where: short stacking energy: -247.122 Base-Backbone interact. energy: -0.850 local terms energy: -284.441688 where: bonds (distance) C4'-P energy: -53.720 bonds (distance) P-C4' energy: -54.440 flat angles C4'-P-C4' energy: -63.201 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -74.870 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1035.779369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.779369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.179369 (E_RNA) where: Base-Base interactions energy: -590.894 where: short stacking energy: -258.357 Base-Backbone interact. energy: 1.692 local terms energy: -244.977571 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -59.924 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -58.268 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -998.700740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.700740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.700740 (E_RNA) where: Base-Base interactions energy: -566.906 where: short stacking energy: -232.504 Base-Backbone interact. energy: 2.362 local terms energy: -236.156449 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -64.469 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1331.347769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.347769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.747769 (E_RNA) where: Base-Base interactions energy: -810.411 where: short stacking energy: -318.358 Base-Backbone interact. energy: -0.975 local terms energy: -318.362323 where: bonds (distance) C4'-P energy: -55.933 bonds (distance) P-C4' energy: -63.230 flat angles C4'-P-C4' energy: -66.610 flat angles P-C4'-P energy: -42.866 tors. eta vs tors. theta energy: -89.724 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1257.457402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.457402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.457402 (E_RNA) where: Base-Base interactions energy: -730.525 where: short stacking energy: -305.911 Base-Backbone interact. energy: -0.653 local terms energy: -328.279608 where: bonds (distance) C4'-P energy: -68.688 bonds (distance) P-C4' energy: -56.515 flat angles C4'-P-C4' energy: -68.330 flat angles P-C4'-P energy: -45.775 tors. eta vs tors. theta energy: -88.972 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1276.619059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.619059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.019059 (E_RNA) where: Base-Base interactions energy: -767.856 where: short stacking energy: -302.891 Base-Backbone interact. energy: 0.172 local terms energy: -307.335134 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -61.723 flat angles C4'-P-C4' energy: -66.568 flat angles P-C4'-P energy: -46.479 tors. eta vs tors. theta energy: -79.130 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1236.590814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.590814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.990814 (E_RNA) where: Base-Base interactions energy: -740.502 where: short stacking energy: -278.461 Base-Backbone interact. energy: -0.944 local terms energy: -302.545384 where: bonds (distance) C4'-P energy: -54.623 bonds (distance) P-C4' energy: -64.727 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -39.899 tors. eta vs tors. theta energy: -86.443 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1174.352184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.352184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.552184 (E_RNA) where: Base-Base interactions energy: -695.507 where: short stacking energy: -273.341 Base-Backbone interact. energy: -1.074 local terms energy: -277.971483 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -59.860 flat angles C4'-P-C4' energy: -58.387 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -78.517 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1121.272489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.272489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.472489 (E_RNA) where: Base-Base interactions energy: -640.806 where: short stacking energy: -272.281 Base-Backbone interact. energy: -3.652 local terms energy: -277.014024 where: bonds (distance) C4'-P energy: -55.674 bonds (distance) P-C4' energy: -58.780 flat angles C4'-P-C4' energy: -58.018 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -73.514 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1139.097191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.097191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.697191 (E_RNA) where: Base-Base interactions energy: -664.663 where: short stacking energy: -265.905 Base-Backbone interact. energy: -1.682 local terms energy: -278.352501 where: bonds (distance) C4'-P energy: -55.487 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -53.061 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -77.015 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1056.762345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.762345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.162345 (E_RNA) where: Base-Base interactions energy: -604.033 where: short stacking energy: -246.224 Base-Backbone interact. energy: -0.461 local terms energy: -259.667899 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -55.971 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -70.565 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1071.773538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.773538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.773538 (E_RNA) where: Base-Base interactions energy: -616.489 where: short stacking energy: -242.247 Base-Backbone interact. energy: 0.133 local terms energy: -257.417570 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -70.272 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -962.949973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.949973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.349973 (E_RNA) where: Base-Base interactions energy: -543.329 where: short stacking energy: -212.101 Base-Backbone interact. energy: -0.844 local terms energy: -226.176082 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1323.929023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.929023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.329023 (E_RNA) where: Base-Base interactions energy: -797.601 where: short stacking energy: -328.595 Base-Backbone interact. energy: -0.833 local terms energy: -323.894814 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -57.547 flat angles C4'-P-C4' energy: -72.968 flat angles P-C4'-P energy: -47.347 tors. eta vs tors. theta energy: -92.344 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1274.837238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.837238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.437238 (E_RNA) where: Base-Base interactions energy: -745.891 where: short stacking energy: -324.780 Base-Backbone interact. energy: 0.419 local terms energy: -334.965343 where: bonds (distance) C4'-P energy: -59.938 bonds (distance) P-C4' energy: -59.626 flat angles C4'-P-C4' energy: -72.972 flat angles P-C4'-P energy: -49.544 tors. eta vs tors. theta energy: -92.886 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1271.538337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.538337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.938337 (E_RNA) where: Base-Base interactions energy: -756.248 where: short stacking energy: -310.808 Base-Backbone interact. energy: -1.286 local terms energy: -321.404550 where: bonds (distance) C4'-P energy: -57.079 bonds (distance) P-C4' energy: -61.478 flat angles C4'-P-C4' energy: -71.366 flat angles P-C4'-P energy: -45.336 tors. eta vs tors. theta energy: -86.145 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1241.840980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.840980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.640980 (E_RNA) where: Base-Base interactions energy: -731.562 where: short stacking energy: -279.126 Base-Backbone interact. energy: -1.193 local terms energy: -312.886068 where: bonds (distance) C4'-P energy: -57.097 bonds (distance) P-C4' energy: -58.311 flat angles C4'-P-C4' energy: -64.881 flat angles P-C4'-P energy: -51.110 tors. eta vs tors. theta energy: -81.487 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1181.713371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.713371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.313371 (E_RNA) where: Base-Base interactions energy: -674.712 where: short stacking energy: -279.443 Base-Backbone interact. energy: -2.314 local terms energy: -310.286891 where: bonds (distance) C4'-P energy: -58.924 bonds (distance) P-C4' energy: -63.440 flat angles C4'-P-C4' energy: -68.974 flat angles P-C4'-P energy: -42.350 tors. eta vs tors. theta energy: -76.600 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1177.361944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.361944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.761944 (E_RNA) where: Base-Base interactions energy: -690.310 where: short stacking energy: -274.087 Base-Backbone interact. energy: 1.935 local terms energy: -287.386926 where: bonds (distance) C4'-P energy: -58.005 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -58.717 flat angles P-C4'-P energy: -44.845 tors. eta vs tors. theta energy: -78.365 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1124.803176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.803176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.003176 (E_RNA) where: Base-Base interactions energy: -649.636 where: short stacking energy: -264.405 Base-Backbone interact. energy: -0.571 local terms energy: -274.796426 where: bonds (distance) C4'-P energy: -50.335 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -66.135 flat angles P-C4'-P energy: -40.279 tors. eta vs tors. theta energy: -81.860 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1044.493678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.493678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.693678 (E_RNA) where: Base-Base interactions energy: -579.179 where: short stacking energy: -236.788 Base-Backbone interact. energy: -0.858 local terms energy: -264.655964 where: bonds (distance) C4'-P energy: -47.716 bonds (distance) P-C4' energy: -51.231 flat angles C4'-P-C4' energy: -61.751 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -67.171 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1071.559007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.559007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.559007 (E_RNA) where: Base-Base interactions energy: -614.550 where: short stacking energy: -254.532 Base-Backbone interact. energy: -1.549 local terms energy: -257.459706 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -58.774 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -77.028 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -984.357580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.357580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.157580 (E_RNA) where: Base-Base interactions energy: -556.995 where: short stacking energy: -211.222 Base-Backbone interact. energy: 0.991 local terms energy: -232.153447 where: bonds (distance) C4'-P energy: -50.002 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -57.796 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1321.454626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.454626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.254626 (E_RNA) where: Base-Base interactions energy: -786.015 where: short stacking energy: -312.069 Base-Backbone interact. energy: -1.514 local terms energy: -337.725489 where: bonds (distance) C4'-P energy: -59.385 bonds (distance) P-C4' energy: -68.706 flat angles C4'-P-C4' energy: -67.831 flat angles P-C4'-P energy: -52.532 tors. eta vs tors. theta energy: -89.272 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1248.736075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.736075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.136075 (E_RNA) where: Base-Base interactions energy: -761.296 where: short stacking energy: -300.848 Base-Backbone interact. energy: -1.061 local terms energy: -293.778952 where: bonds (distance) C4'-P energy: -55.451 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -61.489 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -88.226 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1241.770136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.770136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.770136 (E_RNA) where: Base-Base interactions energy: -734.103 where: short stacking energy: -309.253 Base-Backbone interact. energy: -1.688 local terms energy: -307.978552 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -60.254 flat angles C4'-P-C4' energy: -67.915 flat angles P-C4'-P energy: -46.328 tors. eta vs tors. theta energy: -85.278 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1246.968462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.968462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.968462 (E_RNA) where: Base-Base interactions energy: -745.860 where: short stacking energy: -296.471 Base-Backbone interact. energy: -0.335 local terms energy: -302.773168 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -58.623 flat angles C4'-P-C4' energy: -68.671 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -83.957 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1183.273131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.273131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.273131 (E_RNA) where: Base-Base interactions energy: -695.152 where: short stacking energy: -278.645 Base-Backbone interact. energy: -1.959 local terms energy: -288.162199 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -59.050 flat angles C4'-P-C4' energy: -62.693 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -81.913 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1150.299691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.299691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.299691 (E_RNA) where: Base-Base interactions energy: -651.672 where: short stacking energy: -262.107 Base-Backbone interact. energy: 2.184 local terms energy: -302.812117 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -60.819 flat angles C4'-P-C4' energy: -60.864 flat angles P-C4'-P energy: -47.618 tors. eta vs tors. theta energy: -79.311 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1113.509604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.509604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.309604 (E_RNA) where: Base-Base interactions energy: -662.930 where: short stacking energy: -271.450 Base-Backbone interact. energy: 0.320 local terms energy: -254.699507 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -55.615 flat angles C4'-P-C4' energy: -61.336 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -67.878 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1067.674602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.674602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.874602 (E_RNA) where: Base-Base interactions energy: -624.277 where: short stacking energy: -254.626 Base-Backbone interact. energy: -1.623 local terms energy: -241.974629 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -60.793 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -69.260 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1015.554800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.554800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.954800 (E_RNA) where: Base-Base interactions energy: -582.791 where: short stacking energy: -229.760 Base-Backbone interact. energy: 0.937 local terms energy: -241.100729 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -61.264 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -54.143 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1001.423754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.423754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.623754 (E_RNA) where: Base-Base interactions energy: -583.309 where: short stacking energy: -226.651 Base-Backbone interact. energy: 0.032 local terms energy: -227.346588 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -53.586 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -65.128 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1303.629999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.629999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.029999 (E_RNA) where: Base-Base interactions energy: -775.788 where: short stacking energy: -327.445 Base-Backbone interact. energy: -0.905 local terms energy: -325.336856 where: bonds (distance) C4'-P energy: -56.813 bonds (distance) P-C4' energy: -58.560 flat angles C4'-P-C4' energy: -65.983 flat angles P-C4'-P energy: -48.043 tors. eta vs tors. theta energy: -95.938 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1265.667410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.667410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.067410 (E_RNA) where: Base-Base interactions energy: -753.430 where: short stacking energy: -298.792 Base-Backbone interact. energy: -0.412 local terms energy: -319.225709 where: bonds (distance) C4'-P energy: -63.512 bonds (distance) P-C4' energy: -58.364 flat angles C4'-P-C4' energy: -65.119 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -91.840 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1283.859320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.859320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.259320 (E_RNA) where: Base-Base interactions energy: -763.415 where: short stacking energy: -294.389 Base-Backbone interact. energy: -1.805 local terms energy: -317.038863 where: bonds (distance) C4'-P energy: -56.632 bonds (distance) P-C4' energy: -61.120 flat angles C4'-P-C4' energy: -64.234 flat angles P-C4'-P energy: -45.586 tors. eta vs tors. theta energy: -89.466 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1227.913876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.913876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.313876 (E_RNA) where: Base-Base interactions energy: -733.075 where: short stacking energy: -300.933 Base-Backbone interact. energy: -2.343 local terms energy: -299.895271 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -68.748 flat angles P-C4'-P energy: -47.121 tors. eta vs tors. theta energy: -88.485 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1208.397394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.397394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.197394 (E_RNA) where: Base-Base interactions energy: -715.994 where: short stacking energy: -277.832 Base-Backbone interact. energy: -0.947 local terms energy: -295.257141 where: bonds (distance) C4'-P energy: -55.985 bonds (distance) P-C4' energy: -63.182 flat angles C4'-P-C4' energy: -59.632 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -81.588 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1130.304655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.304655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.504655 (E_RNA) where: Base-Base interactions energy: -666.480 where: short stacking energy: -273.101 Base-Backbone interact. energy: 3.078 local terms energy: -276.103314 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -58.480 flat angles C4'-P-C4' energy: -56.482 flat angles P-C4'-P energy: -42.838 tors. eta vs tors. theta energy: -69.416 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1098.291215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.291215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.491215 (E_RNA) where: Base-Base interactions energy: -624.419 where: short stacking energy: -276.726 Base-Backbone interact. energy: 0.599 local terms energy: -274.672125 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -64.555 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -72.112 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1095.292617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.292617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.892617 (E_RNA) where: Base-Base interactions energy: -622.408 where: short stacking energy: -262.397 Base-Backbone interact. energy: 0.368 local terms energy: -278.852829 where: bonds (distance) C4'-P energy: -53.021 bonds (distance) P-C4' energy: -55.975 flat angles C4'-P-C4' energy: -61.378 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -71.992 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -998.013584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.013584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.813584 (E_RNA) where: Base-Base interactions energy: -559.340 where: short stacking energy: -229.119 Base-Backbone interact. energy: 1.794 local terms energy: -244.267431 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -59.091 flat angles C4'-P-C4' energy: -60.845 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -972.381788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.381788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.181788 (E_RNA) where: Base-Base interactions energy: -546.119 where: short stacking energy: -205.170 Base-Backbone interact. energy: 1.751 local terms energy: -231.813752 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -58.470 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1309.592891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.592891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.592891 (E_RNA) where: Base-Base interactions energy: -775.800 where: short stacking energy: -313.446 Base-Backbone interact. energy: -0.514 local terms energy: -335.278128 where: bonds (distance) C4'-P energy: -56.048 bonds (distance) P-C4' energy: -71.911 flat angles C4'-P-C4' energy: -70.099 flat angles P-C4'-P energy: -46.626 tors. eta vs tors. theta energy: -90.594 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1276.406688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.406688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.606688 (E_RNA) where: Base-Base interactions energy: -762.472 where: short stacking energy: -290.217 Base-Backbone interact. energy: -0.007 local terms energy: -314.127896 where: bonds (distance) C4'-P energy: -65.976 bonds (distance) P-C4' energy: -54.735 flat angles C4'-P-C4' energy: -60.461 flat angles P-C4'-P energy: -49.235 tors. eta vs tors. theta energy: -83.720 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1255.093749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.093749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.693749 (E_RNA) where: Base-Base interactions energy: -741.448 where: short stacking energy: -301.717 Base-Backbone interact. energy: -2.036 local terms energy: -317.210087 where: bonds (distance) C4'-P energy: -57.743 bonds (distance) P-C4' energy: -57.720 flat angles C4'-P-C4' energy: -63.505 flat angles P-C4'-P energy: -47.257 tors. eta vs tors. theta energy: -90.985 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1223.028486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.028486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.828486 (E_RNA) where: Base-Base interactions energy: -726.185 where: short stacking energy: -295.448 Base-Backbone interact. energy: -0.865 local terms energy: -299.778483 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -66.742 flat angles P-C4'-P energy: -43.033 tors. eta vs tors. theta energy: -84.647 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1242.629153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.629153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.829153 (E_RNA) where: Base-Base interactions energy: -742.242 where: short stacking energy: -282.198 Base-Backbone interact. energy: -4.582 local terms energy: -296.004685 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -55.036 flat angles C4'-P-C4' energy: -69.189 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -79.921 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1154.700438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.700438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.300438 (E_RNA) where: Base-Base interactions energy: -672.022 where: short stacking energy: -291.391 Base-Backbone interact. energy: 0.320 local terms energy: -288.598808 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -59.575 flat angles P-C4'-P energy: -49.499 tors. eta vs tors. theta energy: -79.927 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1090.251309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.251309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.651309 (E_RNA) where: Base-Base interactions energy: -623.411 where: short stacking energy: -259.158 Base-Backbone interact. energy: -0.269 local terms energy: -273.971470 where: bonds (distance) C4'-P energy: -53.820 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -63.522 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -66.632 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1033.337582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.337582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.337582 (E_RNA) where: Base-Base interactions energy: -589.570 where: short stacking energy: -241.676 Base-Backbone interact. energy: -0.302 local terms energy: -245.465067 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -60.687 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -54.796 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1045.103070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.103070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.103070 (E_RNA) where: Base-Base interactions energy: -583.944 where: short stacking energy: -239.163 Base-Backbone interact. energy: -1.496 local terms energy: -261.662548 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -65.392 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -62.062 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -983.938595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.938595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.538595 (E_RNA) where: Base-Base interactions energy: -574.729 where: short stacking energy: -231.327 Base-Backbone interact. energy: 0.511 local terms energy: -224.320250 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -53.402 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -60.628 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1304.141981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.141981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.341981 (E_RNA) where: Base-Base interactions energy: -762.494 where: short stacking energy: -303.915 Base-Backbone interact. energy: -0.881 local terms energy: -340.966760 where: bonds (distance) C4'-P energy: -62.549 bonds (distance) P-C4' energy: -67.926 flat angles C4'-P-C4' energy: -68.548 flat angles P-C4'-P energy: -51.923 tors. eta vs tors. theta energy: -90.021 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1296.072556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.072556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.072556 (E_RNA) where: Base-Base interactions energy: -776.916 where: short stacking energy: -305.287 Base-Backbone interact. energy: -0.833 local terms energy: -320.322865 where: bonds (distance) C4'-P energy: -64.527 bonds (distance) P-C4' energy: -59.639 flat angles C4'-P-C4' energy: -72.299 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -84.647 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1252.874154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.874154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.074154 (E_RNA) where: Base-Base interactions energy: -747.136 where: short stacking energy: -319.874 Base-Backbone interact. energy: -0.615 local terms energy: -305.322738 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -55.271 flat angles C4'-P-C4' energy: -66.842 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -95.253 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1235.693341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.693341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.893341 (E_RNA) where: Base-Base interactions energy: -732.275 where: short stacking energy: -290.397 Base-Backbone interact. energy: -1.363 local terms energy: -302.254598 where: bonds (distance) C4'-P energy: -60.880 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -68.979 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -89.058 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1202.731497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.731497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.531497 (E_RNA) where: Base-Base interactions energy: -698.826 where: short stacking energy: -293.840 Base-Backbone interact. energy: -0.780 local terms energy: -306.924841 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -62.849 flat angles C4'-P-C4' energy: -58.703 flat angles P-C4'-P energy: -51.057 tors. eta vs tors. theta energy: -86.949 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1157.196844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.196844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.796844 (E_RNA) where: Base-Base interactions energy: -673.530 where: short stacking energy: -277.274 Base-Backbone interact. energy: -0.215 local terms energy: -289.052226 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -68.641 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -77.149 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1084.047800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.047800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.847800 (E_RNA) where: Base-Base interactions energy: -605.369 where: short stacking energy: -237.169 Base-Backbone interact. energy: -0.850 local terms energy: -281.628650 where: bonds (distance) C4'-P energy: -59.524 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -66.257 flat angles P-C4'-P energy: -44.821 tors. eta vs tors. theta energy: -60.353 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1041.664469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.664469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.264469 (E_RNA) where: Base-Base interactions energy: -593.828 where: short stacking energy: -250.371 Base-Backbone interact. energy: -0.523 local terms energy: -252.913313 where: bonds (distance) C4'-P energy: -55.830 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -60.521 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -62.237 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1034.759260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.759260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.759260 (E_RNA) where: Base-Base interactions energy: -587.840 where: short stacking energy: -225.688 Base-Backbone interact. energy: -1.212 local terms energy: -256.707085 where: bonds (distance) C4'-P energy: -55.110 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -63.978 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -60.632 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1055.940280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.940280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.340280 (E_RNA) where: Base-Base interactions energy: -598.017 where: short stacking energy: -245.838 Base-Backbone interact. energy: 3.048 local terms energy: -259.371654 where: bonds (distance) C4'-P energy: -53.887 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -58.108 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -62.575 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1319.508623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.508623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.108623 (E_RNA) where: Base-Base interactions energy: -802.740 where: short stacking energy: -314.519 Base-Backbone interact. energy: -1.163 local terms energy: -321.206311 where: bonds (distance) C4'-P energy: -56.787 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -72.730 flat angles P-C4'-P energy: -47.966 tors. eta vs tors. theta energy: -93.351 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1301.557749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.557749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.957749 (E_RNA) where: Base-Base interactions energy: -785.144 where: short stacking energy: -303.588 Base-Backbone interact. energy: -0.928 local terms energy: -313.886152 where: bonds (distance) C4'-P energy: -54.616 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -69.465 flat angles P-C4'-P energy: -42.942 tors. eta vs tors. theta energy: -94.182 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1257.030553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.030553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.630553 (E_RNA) where: Base-Base interactions energy: -740.079 where: short stacking energy: -307.919 Base-Backbone interact. energy: -1.818 local terms energy: -320.733496 where: bonds (distance) C4'-P energy: -60.071 bonds (distance) P-C4' energy: -57.762 flat angles C4'-P-C4' energy: -70.862 flat angles P-C4'-P energy: -46.818 tors. eta vs tors. theta energy: -85.221 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1219.248722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.248722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.648722 (E_RNA) where: Base-Base interactions energy: -712.138 where: short stacking energy: -282.206 Base-Backbone interact. energy: 0.908 local terms energy: -306.418413 where: bonds (distance) C4'-P energy: -54.166 bonds (distance) P-C4' energy: -57.569 flat angles C4'-P-C4' energy: -70.133 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -81.523 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1205.157922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.157922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.357922 (E_RNA) where: Base-Base interactions energy: -702.222 where: short stacking energy: -288.770 Base-Backbone interact. energy: -1.153 local terms energy: -301.982736 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -68.240 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -47.070 tors. eta vs tors. theta energy: -83.772 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1197.053469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.053469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.253469 (E_RNA) where: Base-Base interactions energy: -701.048 where: short stacking energy: -280.629 Base-Backbone interact. energy: -1.307 local terms energy: -294.898366 where: bonds (distance) C4'-P energy: -54.278 bonds (distance) P-C4' energy: -57.839 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -90.578 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1092.956575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.956575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.756575 (E_RNA) where: Base-Base interactions energy: -627.159 where: short stacking energy: -259.636 Base-Backbone interact. energy: -0.334 local terms energy: -269.263937 where: bonds (distance) C4'-P energy: -57.154 bonds (distance) P-C4' energy: -48.896 flat angles C4'-P-C4' energy: -56.204 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -70.570 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1073.154356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.154356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.754356 (E_RNA) where: Base-Base interactions energy: -612.751 where: short stacking energy: -256.475 Base-Backbone interact. energy: 1.014 local terms energy: -267.017334 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -57.152 flat angles P-C4'-P energy: -45.615 tors. eta vs tors. theta energy: -70.688 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -989.255226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.255226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.255226 (E_RNA) where: Base-Base interactions energy: -545.903 where: short stacking energy: -218.799 Base-Backbone interact. energy: -2.220 local terms energy: -252.132124 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -65.381 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -54.432 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1010.863579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.863579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.463579 (E_RNA) where: Base-Base interactions energy: -577.785 where: short stacking energy: -227.705 Base-Backbone interact. energy: 2.007 local terms energy: -240.686204 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -57.120 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -58.169 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1321.297732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.297732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.097732 (E_RNA) where: Base-Base interactions energy: -789.372 where: short stacking energy: -309.705 Base-Backbone interact. energy: -3.378 local terms energy: -332.347550 where: bonds (distance) C4'-P energy: -61.545 bonds (distance) P-C4' energy: -64.112 flat angles C4'-P-C4' energy: -72.381 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -95.652 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1295.672829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.672829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.872829 (E_RNA) where: Base-Base interactions energy: -764.908 where: short stacking energy: -318.748 Base-Backbone interact. energy: -2.573 local terms energy: -328.390962 where: bonds (distance) C4'-P energy: -55.069 bonds (distance) P-C4' energy: -56.902 flat angles C4'-P-C4' energy: -70.820 flat angles P-C4'-P energy: -46.096 tors. eta vs tors. theta energy: -99.504 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1261.774142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.774142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.574142 (E_RNA) where: Base-Base interactions energy: -756.649 where: short stacking energy: -317.100 Base-Backbone interact. energy: -0.425 local terms energy: -308.499870 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -56.381 flat angles C4'-P-C4' energy: -68.646 flat angles P-C4'-P energy: -44.100 tors. eta vs tors. theta energy: -90.168 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1239.680802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.680802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.880802 (E_RNA) where: Base-Base interactions energy: -738.808 where: short stacking energy: -295.939 Base-Backbone interact. energy: 0.386 local terms energy: -301.458190 where: bonds (distance) C4'-P energy: -54.450 bonds (distance) P-C4' energy: -54.732 flat angles C4'-P-C4' energy: -59.645 flat angles P-C4'-P energy: -44.269 tors. eta vs tors. theta energy: -88.363 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1199.547299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.547299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.947299 (E_RNA) where: Base-Base interactions energy: -705.113 where: short stacking energy: -283.225 Base-Backbone interact. energy: -1.052 local terms energy: -300.783011 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -53.690 flat angles C4'-P-C4' energy: -68.344 flat angles P-C4'-P energy: -44.069 tors. eta vs tors. theta energy: -88.162 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1189.777233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.777233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.577233 (E_RNA) where: Base-Base interactions energy: -697.220 where: short stacking energy: -276.680 Base-Backbone interact. energy: -3.135 local terms energy: -293.222043 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -60.957 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -89.449 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1066.324642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.324642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.724642 (E_RNA) where: Base-Base interactions energy: -609.772 where: short stacking energy: -240.731 Base-Backbone interact. energy: -0.173 local terms energy: -254.779880 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -66.120 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -54.528 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1112.452352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.452352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.252352 (E_RNA) where: Base-Base interactions energy: -637.322 where: short stacking energy: -275.203 Base-Backbone interact. energy: -1.429 local terms energy: -277.501568 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -53.723 flat angles C4'-P-C4' energy: -63.164 flat angles P-C4'-P energy: -36.517 tors. eta vs tors. theta energy: -73.586 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1062.457462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.457462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.257462 (E_RNA) where: Base-Base interactions energy: -620.840 where: short stacking energy: -250.628 Base-Backbone interact. energy: -3.812 local terms energy: -250.605341 where: bonds (distance) C4'-P energy: -48.138 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -55.501 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -64.063 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -969.370846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.370846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.970846 (E_RNA) where: Base-Base interactions energy: -547.529 where: short stacking energy: -200.859 Base-Backbone interact. energy: -0.031 local terms energy: -227.410436 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -61.140 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1322.854331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.854331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.454331 (E_RNA) where: Base-Base interactions energy: -784.814 where: short stacking energy: -326.499 Base-Backbone interact. energy: -2.384 local terms energy: -341.255685 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -62.399 flat angles C4'-P-C4' energy: -75.324 flat angles P-C4'-P energy: -51.266 tors. eta vs tors. theta energy: -97.847 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1316.561538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.561538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.761538 (E_RNA) where: Base-Base interactions energy: -774.605 where: short stacking energy: -309.786 Base-Backbone interact. energy: 0.350 local terms energy: -342.506614 where: bonds (distance) C4'-P energy: -60.734 bonds (distance) P-C4' energy: -64.604 flat angles C4'-P-C4' energy: -69.739 flat angles P-C4'-P energy: -53.022 tors. eta vs tors. theta energy: -94.408 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1272.183702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.183702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.583702 (E_RNA) where: Base-Base interactions energy: -744.597 where: short stacking energy: -306.203 Base-Backbone interact. energy: -1.470 local terms energy: -324.516567 where: bonds (distance) C4'-P energy: -68.941 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -64.411 flat angles P-C4'-P energy: -51.453 tors. eta vs tors. theta energy: -88.743 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1237.815885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.815885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.615885 (E_RNA) where: Base-Base interactions energy: -729.443 where: short stacking energy: -293.947 Base-Backbone interact. energy: 2.165 local terms energy: -314.337425 where: bonds (distance) C4'-P energy: -58.630 bonds (distance) P-C4' energy: -62.423 flat angles C4'-P-C4' energy: -66.616 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -91.461 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1201.624974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.624974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.024974 (E_RNA) where: Base-Base interactions energy: -699.694 where: short stacking energy: -279.283 Base-Backbone interact. energy: -2.478 local terms energy: -297.852553 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -64.044 flat angles P-C4'-P energy: -50.125 tors. eta vs tors. theta energy: -84.163 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1210.845086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.845086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.645086 (E_RNA) where: Base-Base interactions energy: -713.294 where: short stacking energy: -293.523 Base-Backbone interact. energy: -0.286 local terms energy: -301.065739 where: bonds (distance) C4'-P energy: -51.383 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -58.849 flat angles P-C4'-P energy: -41.856 tors. eta vs tors. theta energy: -97.385 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1078.416158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.416158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.616158 (E_RNA) where: Base-Base interactions energy: -622.566 where: short stacking energy: -244.235 Base-Backbone interact. energy: -0.336 local terms energy: -255.713641 where: bonds (distance) C4'-P energy: -56.795 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -60.717 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1091.686719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.686719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.286719 (E_RNA) where: Base-Base interactions energy: -642.289 where: short stacking energy: -255.417 Base-Backbone interact. energy: 2.104 local terms energy: -257.101673 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -50.934 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -71.088 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1027.524234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.524234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.524234 (E_RNA) where: Base-Base interactions energy: -599.004 where: short stacking energy: -239.598 Base-Backbone interact. energy: -1.955 local terms energy: -228.564844 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -54.890 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -62.408 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -952.622242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.622242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.622242 (E_RNA) where: Base-Base interactions energy: -525.045 where: short stacking energy: -204.901 Base-Backbone interact. energy: -2.270 local terms energy: -227.306977 where: bonds (distance) C4'-P energy: -50.741 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -55.460 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1324.093196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.093196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.893196 (E_RNA) where: Base-Base interactions energy: -793.990 where: short stacking energy: -304.025 Base-Backbone interact. energy: -1.921 local terms energy: -331.982320 where: bonds (distance) C4'-P energy: -58.401 bonds (distance) P-C4' energy: -63.098 flat angles C4'-P-C4' energy: -73.798 flat angles P-C4'-P energy: -48.589 tors. eta vs tors. theta energy: -88.097 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1306.152827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.152827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.152827 (E_RNA) where: Base-Base interactions energy: -781.362 where: short stacking energy: -323.166 Base-Backbone interact. energy: 0.352 local terms energy: -327.142473 where: bonds (distance) C4'-P energy: -61.651 bonds (distance) P-C4' energy: -58.853 flat angles C4'-P-C4' energy: -74.499 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -92.598 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1279.293787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.293787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.293787 (E_RNA) where: Base-Base interactions energy: -763.668 where: short stacking energy: -305.884 Base-Backbone interact. energy: 0.488 local terms energy: -327.113585 where: bonds (distance) C4'-P energy: -56.517 bonds (distance) P-C4' energy: -65.274 flat angles C4'-P-C4' energy: -66.700 flat angles P-C4'-P energy: -48.222 tors. eta vs tors. theta energy: -90.401 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1265.228830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.228830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.628830 (E_RNA) where: Base-Base interactions energy: -764.002 where: short stacking energy: -303.037 Base-Backbone interact. energy: -1.924 local terms energy: -297.702685 where: bonds (distance) C4'-P energy: -57.492 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -68.180 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -86.676 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1168.471840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.471840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.471840 (E_RNA) where: Base-Base interactions energy: -679.882 where: short stacking energy: -278.457 Base-Backbone interact. energy: -1.387 local terms energy: -289.203377 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -54.438 flat angles C4'-P-C4' energy: -65.411 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -78.206 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1173.916518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.916518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.116518 (E_RNA) where: Base-Base interactions energy: -681.719 where: short stacking energy: -277.755 Base-Backbone interact. energy: 1.269 local terms energy: -302.666206 where: bonds (distance) C4'-P energy: -58.809 bonds (distance) P-C4' energy: -53.000 flat angles C4'-P-C4' energy: -59.669 flat angles P-C4'-P energy: -45.354 tors. eta vs tors. theta energy: -85.835 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1113.082245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.082245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.082245 (E_RNA) where: Base-Base interactions energy: -629.661 where: short stacking energy: -268.175 Base-Backbone interact. energy: -1.151 local terms energy: -284.270401 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -58.580 flat angles C4'-P-C4' energy: -62.493 flat angles P-C4'-P energy: -44.030 tors. eta vs tors. theta energy: -68.157 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1032.132807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.132807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.732807 (E_RNA) where: Base-Base interactions energy: -577.498 where: short stacking energy: -222.300 Base-Backbone interact. energy: -0.825 local terms energy: -259.410310 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -54.614 flat angles P-C4'-P energy: -42.658 tors. eta vs tors. theta energy: -61.083 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -982.594094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.594094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.794094 (E_RNA) where: Base-Base interactions energy: -556.605 where: short stacking energy: -225.731 Base-Backbone interact. energy: 6.233 local terms energy: -241.421524 where: bonds (distance) C4'-P energy: -53.294 bonds (distance) P-C4' energy: -54.571 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -987.915592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.915592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.115592 (E_RNA) where: Base-Base interactions energy: -546.524 where: short stacking energy: -206.950 Base-Backbone interact. energy: -1.049 local terms energy: -240.542572 where: bonds (distance) C4'-P energy: -58.810 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -53.901 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1322.261170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.261170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.261170 (E_RNA) where: Base-Base interactions energy: -786.078 where: short stacking energy: -321.081 Base-Backbone interact. energy: -1.865 local terms energy: -336.317767 where: bonds (distance) C4'-P energy: -57.967 bonds (distance) P-C4' energy: -67.222 flat angles C4'-P-C4' energy: -68.155 flat angles P-C4'-P energy: -52.902 tors. eta vs tors. theta energy: -90.072 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1301.001630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.001630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.401630 (E_RNA) where: Base-Base interactions energy: -778.811 where: short stacking energy: -311.945 Base-Backbone interact. energy: -1.061 local terms energy: -319.529156 where: bonds (distance) C4'-P energy: -60.587 bonds (distance) P-C4' energy: -60.998 flat angles C4'-P-C4' energy: -67.950 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -89.133 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1257.658476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.658476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.858476 (E_RNA) where: Base-Base interactions energy: -760.640 where: short stacking energy: -297.319 Base-Backbone interact. energy: -0.840 local terms energy: -296.378927 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -69.603 flat angles C4'-P-C4' energy: -63.161 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -84.867 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1246.131319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.131319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.731319 (E_RNA) where: Base-Base interactions energy: -758.126 where: short stacking energy: -299.887 Base-Backbone interact. energy: 2.511 local terms energy: -296.116759 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -55.629 flat angles C4'-P-C4' energy: -65.992 flat angles P-C4'-P energy: -44.135 tors. eta vs tors. theta energy: -82.527 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1180.462861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.462861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.862861 (E_RNA) where: Base-Base interactions energy: -692.634 where: short stacking energy: -292.648 Base-Backbone interact. energy: 2.892 local terms energy: -289.120598 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -64.038 flat angles P-C4'-P energy: -49.035 tors. eta vs tors. theta energy: -76.748 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1218.660856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.660856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.060856 (E_RNA) where: Base-Base interactions energy: -711.647 where: short stacking energy: -303.062 Base-Backbone interact. energy: -1.460 local terms energy: -312.954750 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -60.542 flat angles C4'-P-C4' energy: -67.554 flat angles P-C4'-P energy: -45.843 tors. eta vs tors. theta energy: -88.632 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1088.739510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.739510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.739510 (E_RNA) where: Base-Base interactions energy: -616.292 where: short stacking energy: -261.859 Base-Backbone interact. energy: -0.808 local terms energy: -273.639889 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -51.450 flat angles C4'-P-C4' energy: -69.433 flat angles P-C4'-P energy: -46.317 tors. eta vs tors. theta energy: -63.352 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1042.849474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.849474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.649474 (E_RNA) where: Base-Base interactions energy: -584.286 where: short stacking energy: -240.994 Base-Backbone interact. energy: -1.504 local terms energy: -260.859257 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -61.858 flat angles C4'-P-C4' energy: -59.285 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -64.422 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1003.443131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.443131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.643131 (E_RNA) where: Base-Base interactions energy: -566.217 where: short stacking energy: -218.815 Base-Backbone interact. energy: 2.083 local terms energy: -248.509672 where: bonds (distance) C4'-P energy: -51.910 bonds (distance) P-C4' energy: -59.015 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1028.100658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.100658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.700658 (E_RNA) where: Base-Base interactions energy: -602.897 where: short stacking energy: -245.940 Base-Backbone interact. energy: 3.486 local terms energy: -234.289998 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -63.793 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1327.079443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.079443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.279443 (E_RNA) where: Base-Base interactions energy: -777.067 where: short stacking energy: -313.165 Base-Backbone interact. energy: -2.319 local terms energy: -347.893680 where: bonds (distance) C4'-P energy: -62.294 bonds (distance) P-C4' energy: -63.482 flat angles C4'-P-C4' energy: -69.726 flat angles P-C4'-P energy: -50.894 tors. eta vs tors. theta energy: -101.498 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1299.478535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.478535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.678535 (E_RNA) where: Base-Base interactions energy: -769.406 where: short stacking energy: -298.675 Base-Backbone interact. energy: -2.060 local terms energy: -337.212478 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -69.604 flat angles C4'-P-C4' energy: -70.888 flat angles P-C4'-P energy: -46.446 tors. eta vs tors. theta energy: -95.401 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1271.189721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.189721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.389721 (E_RNA) where: Base-Base interactions energy: -764.423 where: short stacking energy: -301.096 Base-Backbone interact. energy: -1.300 local terms energy: -305.666589 where: bonds (distance) C4'-P energy: -56.919 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -64.244 flat angles P-C4'-P energy: -44.593 tors. eta vs tors. theta energy: -84.431 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1237.194444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.194444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.194444 (E_RNA) where: Base-Base interactions energy: -734.423 where: short stacking energy: -302.982 Base-Backbone interact. energy: -1.422 local terms energy: -303.349390 where: bonds (distance) C4'-P energy: -62.104 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -65.410 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -86.671 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1152.695966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.695966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.695966 (E_RNA) where: Base-Base interactions energy: -660.099 where: short stacking energy: -278.449 Base-Backbone interact. energy: -0.609 local terms energy: -293.987331 where: bonds (distance) C4'-P energy: -60.472 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -44.142 tors. eta vs tors. theta energy: -77.070 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1187.166366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.166366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.566366 (E_RNA) where: Base-Base interactions energy: -709.788 where: short stacking energy: -277.599 Base-Backbone interact. energy: -3.732 local terms energy: -281.047084 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -57.178 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -84.811 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1056.888190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.888190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.688190 (E_RNA) where: Base-Base interactions energy: -604.325 where: short stacking energy: -255.259 Base-Backbone interact. energy: 0.158 local terms energy: -256.521607 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -62.696 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -64.402 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1051.567082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.567082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.567082 (E_RNA) where: Base-Base interactions energy: -589.094 where: short stacking energy: -251.612 Base-Backbone interact. energy: 1.541 local terms energy: -266.014381 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -57.183 flat angles C4'-P-C4' energy: -65.073 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -63.498 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1016.787509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.787509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.987509 (E_RNA) where: Base-Base interactions energy: -591.532 where: short stacking energy: -234.534 Base-Backbone interact. energy: -0.020 local terms energy: -225.435849 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -52.720 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -56.987 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -982.561810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.561810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.761810 (E_RNA) where: Base-Base interactions energy: -564.927 where: short stacking energy: -221.989 Base-Backbone interact. energy: 5.695 local terms energy: -223.529672 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -55.023 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1315.054382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.054382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.454382 (E_RNA) where: Base-Base interactions energy: -792.363 where: short stacking energy: -316.333 Base-Backbone interact. energy: -1.393 local terms energy: -319.699056 where: bonds (distance) C4'-P energy: -61.160 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -71.081 flat angles P-C4'-P energy: -46.181 tors. eta vs tors. theta energy: -88.399 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1305.098636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.098636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.098636 (E_RNA) where: Base-Base interactions energy: -780.561 where: short stacking energy: -305.709 Base-Backbone interact. energy: -2.091 local terms energy: -333.446425 where: bonds (distance) C4'-P energy: -65.191 bonds (distance) P-C4' energy: -62.809 flat angles C4'-P-C4' energy: -64.158 flat angles P-C4'-P energy: -49.506 tors. eta vs tors. theta energy: -91.782 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1261.073598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.073598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.073598 (E_RNA) where: Base-Base interactions energy: -742.647 where: short stacking energy: -297.856 Base-Backbone interact. energy: -0.438 local terms energy: -319.988543 where: bonds (distance) C4'-P energy: -61.909 bonds (distance) P-C4' energy: -54.483 flat angles C4'-P-C4' energy: -63.344 flat angles P-C4'-P energy: -51.085 tors. eta vs tors. theta energy: -89.168 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1245.180151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.180151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.180151 (E_RNA) where: Base-Base interactions energy: -732.479 where: short stacking energy: -287.461 Base-Backbone interact. energy: -0.605 local terms energy: -314.095877 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -63.534 flat angles C4'-P-C4' energy: -70.921 flat angles P-C4'-P energy: -41.637 tors. eta vs tors. theta energy: -93.303 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1163.242912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.242912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.442912 (E_RNA) where: Base-Base interactions energy: -681.947 where: short stacking energy: -271.079 Base-Backbone interact. energy: -2.007 local terms energy: -279.489354 where: bonds (distance) C4'-P energy: -52.401 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -67.227 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -76.115 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1192.086300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.086300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.886300 (E_RNA) where: Base-Base interactions energy: -713.731 where: short stacking energy: -288.384 Base-Backbone interact. energy: -1.384 local terms energy: -280.771534 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -53.876 flat angles C4'-P-C4' energy: -56.342 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -86.712 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1063.057184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.057184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.057184 (E_RNA) where: Base-Base interactions energy: -619.467 where: short stacking energy: -251.594 Base-Backbone interact. energy: -0.583 local terms energy: -254.006902 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -59.306 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -44.088 tors. eta vs tors. theta energy: -58.964 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1069.399440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.399440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.399440 (E_RNA) where: Base-Base interactions energy: -599.731 where: short stacking energy: -256.811 Base-Backbone interact. energy: -1.668 local terms energy: -270.000318 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -52.592 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -42.939 tors. eta vs tors. theta energy: -69.556 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1025.621394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.621394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.821394 (E_RNA) where: Base-Base interactions energy: -584.465 where: short stacking energy: -222.947 Base-Backbone interact. energy: -0.976 local terms energy: -240.381245 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -60.053 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -55.410 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -935.906363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.906363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.106363 (E_RNA) where: Base-Base interactions energy: -537.028 where: short stacking energy: -223.660 Base-Backbone interact. energy: -0.364 local terms energy: -207.715032 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1336.742138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.742138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.142138 (E_RNA) where: Base-Base interactions energy: -801.918 where: short stacking energy: -322.271 Base-Backbone interact. energy: 3.326 local terms energy: -336.549898 where: bonds (distance) C4'-P energy: -64.892 bonds (distance) P-C4' energy: -61.022 flat angles C4'-P-C4' energy: -66.044 flat angles P-C4'-P energy: -51.804 tors. eta vs tors. theta energy: -92.788 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1288.232129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.232129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.232129 (E_RNA) where: Base-Base interactions energy: -758.048 where: short stacking energy: -298.426 Base-Backbone interact. energy: -0.340 local terms energy: -331.843812 where: bonds (distance) C4'-P energy: -64.393 bonds (distance) P-C4' energy: -64.088 flat angles C4'-P-C4' energy: -69.273 flat angles P-C4'-P energy: -44.893 tors. eta vs tors. theta energy: -89.197 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1268.132889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.132889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.532889 (E_RNA) where: Base-Base interactions energy: -752.065 where: short stacking energy: -310.398 Base-Backbone interact. energy: -1.922 local terms energy: -321.545887 where: bonds (distance) C4'-P energy: -66.717 bonds (distance) P-C4' energy: -52.817 flat angles C4'-P-C4' energy: -63.188 flat angles P-C4'-P energy: -51.552 tors. eta vs tors. theta energy: -87.272 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1257.123962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.123962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.923962 (E_RNA) where: Base-Base interactions energy: -755.171 where: short stacking energy: -298.834 Base-Backbone interact. energy: 3.187 local terms energy: -308.940199 where: bonds (distance) C4'-P energy: -50.578 bonds (distance) P-C4' energy: -56.525 flat angles C4'-P-C4' energy: -63.447 flat angles P-C4'-P energy: -55.212 tors. eta vs tors. theta energy: -83.179 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1225.322888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.322888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.122888 (E_RNA) where: Base-Base interactions energy: -725.866 where: short stacking energy: -301.015 Base-Backbone interact. energy: -0.639 local terms energy: -302.618459 where: bonds (distance) C4'-P energy: -58.421 bonds (distance) P-C4' energy: -60.103 flat angles C4'-P-C4' energy: -64.349 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -84.524 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1131.790832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.790832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.590832 (E_RNA) where: Base-Base interactions energy: -668.127 where: short stacking energy: -283.929 Base-Backbone interact. energy: -1.636 local terms energy: -265.827682 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -61.820 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -65.605 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1130.681415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.681415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.081415 (E_RNA) where: Base-Base interactions energy: -659.095 where: short stacking energy: -278.520 Base-Backbone interact. energy: -1.806 local terms energy: -277.179985 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -54.745 flat angles C4'-P-C4' energy: -59.949 flat angles P-C4'-P energy: -41.565 tors. eta vs tors. theta energy: -76.140 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1037.818449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.818449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.618449 (E_RNA) where: Base-Base interactions energy: -600.542 where: short stacking energy: -231.123 Base-Backbone interact. energy: -0.491 local terms energy: -240.585688 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -58.904 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -58.204 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1004.495870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.495870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.495870 (E_RNA) where: Base-Base interactions energy: -568.066 where: short stacking energy: -224.221 Base-Backbone interact. energy: -1.131 local terms energy: -246.299307 where: bonds (distance) C4'-P energy: -53.307 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -55.217 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -997.623269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.623269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.623269 (E_RNA) where: Base-Base interactions energy: -555.062 where: short stacking energy: -229.703 Base-Backbone interact. energy: -1.303 local terms energy: -243.259121 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -53.757 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -58.839 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1325.553202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.553202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.953202 (E_RNA) where: Base-Base interactions energy: -779.160 where: short stacking energy: -317.852 Base-Backbone interact. energy: -0.666 local terms energy: -344.127581 where: bonds (distance) C4'-P energy: -60.817 bonds (distance) P-C4' energy: -71.795 flat angles C4'-P-C4' energy: -72.171 flat angles P-C4'-P energy: -48.099 tors. eta vs tors. theta energy: -91.246 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1307.325449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.325449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.925449 (E_RNA) where: Base-Base interactions energy: -785.360 where: short stacking energy: -306.216 Base-Backbone interact. energy: 0.133 local terms energy: -327.698399 where: bonds (distance) C4'-P energy: -57.950 bonds (distance) P-C4' energy: -65.225 flat angles C4'-P-C4' energy: -67.764 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -92.739 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1259.019755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.019755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.419755 (E_RNA) where: Base-Base interactions energy: -751.850 where: short stacking energy: -292.440 Base-Backbone interact. energy: -0.336 local terms energy: -314.233552 where: bonds (distance) C4'-P energy: -62.815 bonds (distance) P-C4' energy: -58.014 flat angles C4'-P-C4' energy: -64.453 flat angles P-C4'-P energy: -42.510 tors. eta vs tors. theta energy: -86.441 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1265.247173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.247173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.647173 (E_RNA) where: Base-Base interactions energy: -758.097 where: short stacking energy: -297.627 Base-Backbone interact. energy: 2.035 local terms energy: -307.585312 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -63.425 flat angles C4'-P-C4' energy: -65.166 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -92.242 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1214.745365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.745365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.945365 (E_RNA) where: Base-Base interactions energy: -730.358 where: short stacking energy: -297.592 Base-Backbone interact. energy: -1.509 local terms energy: -283.077941 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -58.129 flat angles P-C4'-P energy: -44.576 tors. eta vs tors. theta energy: -89.917 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1140.134671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.134671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.734671 (E_RNA) where: Base-Base interactions energy: -672.543 where: short stacking energy: -268.951 Base-Backbone interact. energy: -1.567 local terms energy: -271.624725 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -55.258 flat angles C4'-P-C4' energy: -57.838 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -70.582 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1081.866623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.866623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.266623 (E_RNA) where: Base-Base interactions energy: -617.024 where: short stacking energy: -249.349 Base-Backbone interact. energy: -2.355 local terms energy: -260.887447 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -64.254 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -63.966 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1022.540602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.540602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.740602 (E_RNA) where: Base-Base interactions energy: -569.788 where: short stacking energy: -235.626 Base-Backbone interact. energy: -1.104 local terms energy: -260.849043 where: bonds (distance) C4'-P energy: -56.769 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -67.669 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -55.294 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -975.577805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.577805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.177805 (E_RNA) where: Base-Base interactions energy: -535.707 where: short stacking energy: -218.227 Base-Backbone interact. energy: -1.819 local terms energy: -243.652391 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -55.343 flat angles C4'-P-C4' energy: -54.212 flat angles P-C4'-P energy: -42.163 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1003.967030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.967030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.767030 (E_RNA) where: Base-Base interactions energy: -580.285 where: short stacking energy: -238.646 Base-Backbone interact. energy: -2.821 local terms energy: -233.661756 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -56.691 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -59.220 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1311.720836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.720836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.720836 (E_RNA) where: Base-Base interactions energy: -781.709 where: short stacking energy: -314.815 Base-Backbone interact. energy: 0.598 local terms energy: -332.609795 where: bonds (distance) C4'-P energy: -62.476 bonds (distance) P-C4' energy: -57.488 flat angles C4'-P-C4' energy: -72.569 flat angles P-C4'-P energy: -47.245 tors. eta vs tors. theta energy: -92.833 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1299.903431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.903431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.303431 (E_RNA) where: Base-Base interactions energy: -779.977 where: short stacking energy: -319.096 Base-Backbone interact. energy: -0.743 local terms energy: -317.583005 where: bonds (distance) C4'-P energy: -54.101 bonds (distance) P-C4' energy: -59.722 flat angles C4'-P-C4' energy: -67.036 flat angles P-C4'-P energy: -44.154 tors. eta vs tors. theta energy: -92.570 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1265.161127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.161127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.561127 (E_RNA) where: Base-Base interactions energy: -752.325 where: short stacking energy: -302.976 Base-Backbone interact. energy: -2.011 local terms energy: -309.225819 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -56.010 flat angles C4'-P-C4' energy: -58.444 flat angles P-C4'-P energy: -51.153 tors. eta vs tors. theta energy: -90.745 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1214.258740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.258740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.858740 (E_RNA) where: Base-Base interactions energy: -728.760 where: short stacking energy: -294.010 Base-Backbone interact. energy: -1.683 local terms energy: -289.416360 where: bonds (distance) C4'-P energy: -49.497 bonds (distance) P-C4' energy: -54.562 flat angles C4'-P-C4' energy: -60.805 flat angles P-C4'-P energy: -42.735 tors. eta vs tors. theta energy: -81.818 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1167.729289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.729289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.929289 (E_RNA) where: Base-Base interactions energy: -678.270 where: short stacking energy: -272.680 Base-Backbone interact. energy: -2.745 local terms energy: -286.913968 where: bonds (distance) C4'-P energy: -57.226 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -44.194 tors. eta vs tors. theta energy: -81.914 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1153.805203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.805203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.605203 (E_RNA) where: Base-Base interactions energy: -666.187 where: short stacking energy: -266.861 Base-Backbone interact. energy: 1.171 local terms energy: -292.589452 where: bonds (distance) C4'-P energy: -52.754 bonds (distance) P-C4' energy: -58.668 flat angles C4'-P-C4' energy: -64.071 flat angles P-C4'-P energy: -41.669 tors. eta vs tors. theta energy: -75.427 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1072.793517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.793517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.193517 (E_RNA) where: Base-Base interactions energy: -589.494 where: short stacking energy: -241.612 Base-Backbone interact. energy: -1.770 local terms energy: -279.929549 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -58.716 flat angles C4'-P-C4' energy: -63.363 flat angles P-C4'-P energy: -46.505 tors. eta vs tors. theta energy: -69.849 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1071.320046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.320046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.720046 (E_RNA) where: Base-Base interactions energy: -604.999 where: short stacking energy: -251.392 Base-Backbone interact. energy: -3.144 local terms energy: -261.577055 where: bonds (distance) C4'-P energy: -53.887 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -43.617 tors. eta vs tors. theta energy: -66.706 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -995.658530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.658530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.458530 (E_RNA) where: Base-Base interactions energy: -567.580 where: short stacking energy: -225.501 Base-Backbone interact. energy: 1.094 local terms energy: -232.973063 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -61.312 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -975.783512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.783512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.583512 (E_RNA) where: Base-Base interactions energy: -565.270 where: short stacking energy: -222.990 Base-Backbone interact. energy: 0.245 local terms energy: -214.558693 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1314.884885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.884885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.284885 (E_RNA) where: Base-Base interactions energy: -787.190 where: short stacking energy: -315.551 Base-Backbone interact. energy: -1.663 local terms energy: -333.432057 where: bonds (distance) C4'-P energy: -62.408 bonds (distance) P-C4' energy: -59.211 flat angles C4'-P-C4' energy: -69.983 flat angles P-C4'-P energy: -48.051 tors. eta vs tors. theta energy: -93.779 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1301.424046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.424046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.624046 (E_RNA) where: Base-Base interactions energy: -779.223 where: short stacking energy: -323.120 Base-Backbone interact. energy: -0.888 local terms energy: -330.512752 where: bonds (distance) C4'-P energy: -68.189 bonds (distance) P-C4' energy: -59.622 flat angles C4'-P-C4' energy: -67.717 flat angles P-C4'-P energy: -42.536 tors. eta vs tors. theta energy: -92.450 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1279.619113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.619113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.819113 (E_RNA) where: Base-Base interactions energy: -763.444 where: short stacking energy: -298.193 Base-Backbone interact. energy: -0.705 local terms energy: -315.670257 where: bonds (distance) C4'-P energy: -54.995 bonds (distance) P-C4' energy: -62.182 flat angles C4'-P-C4' energy: -70.586 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -89.627 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1201.547196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.547196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.947196 (E_RNA) where: Base-Base interactions energy: -697.404 where: short stacking energy: -302.780 Base-Backbone interact. energy: 0.518 local terms energy: -312.061603 where: bonds (distance) C4'-P energy: -63.136 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -66.620 flat angles P-C4'-P energy: -44.474 tors. eta vs tors. theta energy: -87.837 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1165.566827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.566827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.166827 (E_RNA) where: Base-Base interactions energy: -658.833 where: short stacking energy: -279.751 Base-Backbone interact. energy: -0.092 local terms energy: -312.241315 where: bonds (distance) C4'-P energy: -67.597 bonds (distance) P-C4' energy: -57.299 flat angles C4'-P-C4' energy: -68.813 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -81.070 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1133.979079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.979079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.979079 (E_RNA) where: Base-Base interactions energy: -650.670 where: short stacking energy: -269.635 Base-Backbone interact. energy: -0.708 local terms energy: -284.600957 where: bonds (distance) C4'-P energy: -56.485 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -68.011 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -76.510 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1088.483649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.483649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.683649 (E_RNA) where: Base-Base interactions energy: -604.276 where: short stacking energy: -254.247 Base-Backbone interact. energy: 0.159 local terms energy: -284.566860 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -55.937 flat angles C4'-P-C4' energy: -59.788 flat angles P-C4'-P energy: -49.421 tors. eta vs tors. theta energy: -73.119 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1048.528516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.528516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.728516 (E_RNA) where: Base-Base interactions energy: -616.913 where: short stacking energy: -254.264 Base-Backbone interact. energy: 2.424 local terms energy: -234.239591 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -59.669 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1036.125714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.125714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.325714 (E_RNA) where: Base-Base interactions energy: -581.073 where: short stacking energy: -236.130 Base-Backbone interact. energy: -2.637 local terms energy: -252.616067 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -57.695 flat angles C4'-P-C4' energy: -67.833 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -61.775 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -990.125807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.125807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.125807 (E_RNA) where: Base-Base interactions energy: -550.724 where: short stacking energy: -220.531 Base-Backbone interact. energy: 1.402 local terms energy: -242.803648 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -55.504 flat angles C4'-P-C4' energy: -57.314 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -59.312 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1325.067535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.067535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.467535 (E_RNA) where: Base-Base interactions energy: -783.919 where: short stacking energy: -310.119 Base-Backbone interact. energy: -0.757 local terms energy: -338.791502 where: bonds (distance) C4'-P energy: -66.699 bonds (distance) P-C4' energy: -62.576 flat angles C4'-P-C4' energy: -67.866 flat angles P-C4'-P energy: -51.811 tors. eta vs tors. theta energy: -89.840 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1308.735306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.735306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.735306 (E_RNA) where: Base-Base interactions energy: -781.971 where: short stacking energy: -318.601 Base-Backbone interact. energy: -3.228 local terms energy: -325.536585 where: bonds (distance) C4'-P energy: -61.587 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -70.648 flat angles P-C4'-P energy: -45.178 tors. eta vs tors. theta energy: -96.951 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1280.485267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.485267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.685267 (E_RNA) where: Base-Base interactions energy: -755.982 where: short stacking energy: -299.275 Base-Backbone interact. energy: 0.513 local terms energy: -325.216534 where: bonds (distance) C4'-P energy: -59.142 bonds (distance) P-C4' energy: -63.018 flat angles C4'-P-C4' energy: -67.879 flat angles P-C4'-P energy: -47.896 tors. eta vs tors. theta energy: -87.281 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1223.836963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.836963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.036963 (E_RNA) where: Base-Base interactions energy: -717.316 where: short stacking energy: -308.419 Base-Backbone interact. energy: -0.604 local terms energy: -306.116745 where: bonds (distance) C4'-P energy: -56.299 bonds (distance) P-C4' energy: -58.880 flat angles C4'-P-C4' energy: -57.956 flat angles P-C4'-P energy: -40.533 tors. eta vs tors. theta energy: -92.449 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1178.480403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.480403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.280403 (E_RNA) where: Base-Base interactions energy: -689.112 where: short stacking energy: -299.286 Base-Backbone interact. energy: -1.766 local terms energy: -291.402551 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -65.604 flat angles P-C4'-P energy: -50.408 tors. eta vs tors. theta energy: -87.000 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1120.690977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.690977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.890977 (E_RNA) where: Base-Base interactions energy: -635.272 where: short stacking energy: -259.220 Base-Backbone interact. energy: -0.437 local terms energy: -285.182226 where: bonds (distance) C4'-P energy: -53.898 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -62.044 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -74.726 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1093.544307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.544307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.344307 (E_RNA) where: Base-Base interactions energy: -636.480 where: short stacking energy: -262.375 Base-Backbone interact. energy: 1.881 local terms energy: -262.744933 where: bonds (distance) C4'-P energy: -52.602 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -69.305 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1069.641879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.641879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.441879 (E_RNA) where: Base-Base interactions energy: -615.709 where: short stacking energy: -256.718 Base-Backbone interact. energy: -1.795 local terms energy: -255.938080 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -55.781 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -66.357 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1012.202197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.202197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.202197 (E_RNA) where: Base-Base interactions energy: -571.971 where: short stacking energy: -235.520 Base-Backbone interact. energy: -1.723 local terms energy: -240.508004 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -56.902 flat angles P-C4'-P energy: -43.604 tors. eta vs tors. theta energy: -55.466 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1028.336967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.336967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.336967 (E_RNA) where: Base-Base interactions energy: -582.021 where: short stacking energy: -236.824 Base-Backbone interact. energy: 0.452 local terms energy: -248.767938 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -64.290 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1324.929704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.929704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.129704 (E_RNA) where: Base-Base interactions energy: -788.866 where: short stacking energy: -318.788 Base-Backbone interact. energy: -1.858 local terms energy: -334.406034 where: bonds (distance) C4'-P energy: -65.427 bonds (distance) P-C4' energy: -58.278 flat angles C4'-P-C4' energy: -62.725 flat angles P-C4'-P energy: -51.247 tors. eta vs tors. theta energy: -96.728 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1302.051427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.051427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.451427 (E_RNA) where: Base-Base interactions energy: -775.524 where: short stacking energy: -290.403 Base-Backbone interact. energy: -1.369 local terms energy: -323.558647 where: bonds (distance) C4'-P energy: -59.297 bonds (distance) P-C4' energy: -58.473 flat angles C4'-P-C4' energy: -64.795 flat angles P-C4'-P energy: -51.535 tors. eta vs tors. theta energy: -89.459 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1280.971811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.971811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.571811 (E_RNA) where: Base-Base interactions energy: -766.907 where: short stacking energy: -313.552 Base-Backbone interact. energy: -0.745 local terms energy: -318.920599 where: bonds (distance) C4'-P energy: -54.684 bonds (distance) P-C4' energy: -64.130 flat angles C4'-P-C4' energy: -61.624 flat angles P-C4'-P energy: -46.761 tors. eta vs tors. theta energy: -91.722 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1220.248403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.248403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.448403 (E_RNA) where: Base-Base interactions energy: -696.091 where: short stacking energy: -297.224 Base-Backbone interact. energy: -4.474 local terms energy: -319.884149 where: bonds (distance) C4'-P energy: -54.907 bonds (distance) P-C4' energy: -64.706 flat angles C4'-P-C4' energy: -66.502 flat angles P-C4'-P energy: -48.110 tors. eta vs tors. theta energy: -85.658 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1212.800319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.800319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.200319 (E_RNA) where: Base-Base interactions energy: -697.223 where: short stacking energy: -293.688 Base-Backbone interact. energy: -3.069 local terms energy: -310.908288 where: bonds (distance) C4'-P energy: -54.369 bonds (distance) P-C4' energy: -58.586 flat angles C4'-P-C4' energy: -66.695 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -88.226 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1126.493807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.493807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.693807 (E_RNA) where: Base-Base interactions energy: -646.567 where: short stacking energy: -243.775 Base-Backbone interact. energy: -0.799 local terms energy: -279.327911 where: bonds (distance) C4'-P energy: -60.213 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -54.705 flat angles P-C4'-P energy: -49.433 tors. eta vs tors. theta energy: -63.113 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1124.723685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.723685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.523685 (E_RNA) where: Base-Base interactions energy: -645.390 where: short stacking energy: -266.299 Base-Backbone interact. energy: -1.738 local terms energy: -281.396132 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -54.754 flat angles C4'-P-C4' energy: -63.102 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -77.562 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1047.418275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.418275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.418275 (E_RNA) where: Base-Base interactions energy: -590.328 where: short stacking energy: -248.620 Base-Backbone interact. energy: -0.786 local terms energy: -258.304740 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -62.686 flat angles C4'-P-C4' energy: -53.897 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -60.415 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1045.321714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.321714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.321714 (E_RNA) where: Base-Base interactions energy: -590.684 where: short stacking energy: -241.895 Base-Backbone interact. energy: 2.139 local terms energy: -258.777116 where: bonds (distance) C4'-P energy: -53.560 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -60.773 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -58.450 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1024.832683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.832683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.832683 (E_RNA) where: Base-Base interactions energy: -588.100 where: short stacking energy: -230.846 Base-Backbone interact. energy: -2.000 local terms energy: -245.732479 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -64.313 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1322.417691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.417691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.617691 (E_RNA) where: Base-Base interactions energy: -793.861 where: short stacking energy: -311.491 Base-Backbone interact. energy: -1.106 local terms energy: -327.651126 where: bonds (distance) C4'-P energy: -58.341 bonds (distance) P-C4' energy: -62.152 flat angles C4'-P-C4' energy: -70.353 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -95.236 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1299.049333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.049333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.049333 (E_RNA) where: Base-Base interactions energy: -774.923 where: short stacking energy: -311.221 Base-Backbone interact. energy: -1.553 local terms energy: -324.573817 where: bonds (distance) C4'-P energy: -58.800 bonds (distance) P-C4' energy: -57.718 flat angles C4'-P-C4' energy: -65.430 flat angles P-C4'-P energy: -51.077 tors. eta vs tors. theta energy: -91.549 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1284.875773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.875773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.675773 (E_RNA) where: Base-Base interactions energy: -774.585 where: short stacking energy: -299.922 Base-Backbone interact. energy: -2.540 local terms energy: -311.550209 where: bonds (distance) C4'-P energy: -56.292 bonds (distance) P-C4' energy: -61.213 flat angles C4'-P-C4' energy: -61.291 flat angles P-C4'-P energy: -46.153 tors. eta vs tors. theta energy: -86.602 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1216.939899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.939899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.739899 (E_RNA) where: Base-Base interactions energy: -696.215 where: short stacking energy: -316.145 Base-Backbone interact. energy: -0.233 local terms energy: -324.292599 where: bonds (distance) C4'-P energy: -62.285 bonds (distance) P-C4' energy: -61.843 flat angles C4'-P-C4' energy: -70.006 flat angles P-C4'-P energy: -44.591 tors. eta vs tors. theta energy: -85.568 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1153.767555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.767555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.167555 (E_RNA) where: Base-Base interactions energy: -649.643 where: short stacking energy: -283.116 Base-Backbone interact. energy: -1.884 local terms energy: -300.640585 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -66.138 flat angles C4'-P-C4' energy: -65.451 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -81.052 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1187.702747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.702747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.902747 (E_RNA) where: Base-Base interactions energy: -686.345 where: short stacking energy: -279.980 Base-Backbone interact. energy: -0.878 local terms energy: -300.680092 where: bonds (distance) C4'-P energy: -56.083 bonds (distance) P-C4' energy: -55.239 flat angles C4'-P-C4' energy: -61.439 flat angles P-C4'-P energy: -43.681 tors. eta vs tors. theta energy: -84.239 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1072.997593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.997593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.797593 (E_RNA) where: Base-Base interactions energy: -608.942 where: short stacking energy: -236.311 Base-Backbone interact. energy: -2.038 local terms energy: -265.817474 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -55.128 flat angles C4'-P-C4' energy: -59.452 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -63.361 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1039.651703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.651703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.851703 (E_RNA) where: Base-Base interactions energy: -579.214 where: short stacking energy: -231.345 Base-Backbone interact. energy: -1.150 local terms energy: -259.487900 where: bonds (distance) C4'-P energy: -54.747 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -59.074 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -60.756 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1025.209440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.209440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.609440 (E_RNA) where: Base-Base interactions energy: -585.158 where: short stacking energy: -225.902 Base-Backbone interact. energy: -0.408 local terms energy: -247.043079 where: bonds (distance) C4'-P energy: -54.413 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -54.605 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -60.528 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1005.719013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.719013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.119013 (E_RNA) where: Base-Base interactions energy: -569.638 where: short stacking energy: -225.022 Base-Backbone interact. energy: -0.699 local terms energy: -242.782258 where: bonds (distance) C4'-P energy: -50.954 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -54.117 flat angles P-C4'-P energy: -46.171 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1309.979302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.979302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.179302 (E_RNA) where: Base-Base interactions energy: -794.950 where: short stacking energy: -312.719 Base-Backbone interact. energy: 1.659 local terms energy: -316.888885 where: bonds (distance) C4'-P energy: -55.188 bonds (distance) P-C4' energy: -64.291 flat angles C4'-P-C4' energy: -69.317 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -89.124 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1296.329759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.329759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.129759 (E_RNA) where: Base-Base interactions energy: -782.145 where: short stacking energy: -298.744 Base-Backbone interact. energy: -0.826 local terms energy: -317.158262 where: bonds (distance) C4'-P energy: -50.835 bonds (distance) P-C4' energy: -64.576 flat angles C4'-P-C4' energy: -64.104 flat angles P-C4'-P energy: -49.014 tors. eta vs tors. theta energy: -88.629 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1248.333116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.333116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.133116 (E_RNA) where: Base-Base interactions energy: -743.283 where: short stacking energy: -315.551 Base-Backbone interact. energy: -2.264 local terms energy: -306.586142 where: bonds (distance) C4'-P energy: -57.977 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -64.387 flat angles P-C4'-P energy: -47.596 tors. eta vs tors. theta energy: -89.175 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1218.937340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.937340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.737340 (E_RNA) where: Base-Base interactions energy: -698.875 where: short stacking energy: -306.108 Base-Backbone interact. energy: -0.772 local terms energy: -323.090146 where: bonds (distance) C4'-P energy: -59.469 bonds (distance) P-C4' energy: -58.860 flat angles C4'-P-C4' energy: -73.332 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -93.939 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1197.051762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.051762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.051762 (E_RNA) where: Base-Base interactions energy: -709.239 where: short stacking energy: -278.388 Base-Backbone interact. energy: -2.660 local terms energy: -296.152698 where: bonds (distance) C4'-P energy: -51.890 bonds (distance) P-C4' energy: -52.400 flat angles C4'-P-C4' energy: -65.263 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -91.018 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1160.099510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.099510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.099510 (E_RNA) where: Base-Base interactions energy: -685.996 where: short stacking energy: -268.695 Base-Backbone interact. energy: -1.044 local terms energy: -275.059296 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -54.624 flat angles C4'-P-C4' energy: -59.811 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -79.810 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1111.728272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.728272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.728272 (E_RNA) where: Base-Base interactions energy: -658.054 where: short stacking energy: -271.327 Base-Backbone interact. energy: 1.350 local terms energy: -257.024552 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -55.088 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -67.701 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1080.154668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.154668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.154668 (E_RNA) where: Base-Base interactions energy: -619.806 where: short stacking energy: -248.441 Base-Backbone interact. energy: -0.389 local terms energy: -261.959166 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -60.474 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -75.616 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1012.726323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.726323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.726323 (E_RNA) where: Base-Base interactions energy: -589.089 where: short stacking energy: -233.756 Base-Backbone interact. energy: -2.364 local terms energy: -223.273237 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -986.365072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.365072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.165072 (E_RNA) where: Base-Base interactions energy: -579.839 where: short stacking energy: -231.061 Base-Backbone interact. energy: -0.857 local terms energy: -209.469003 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1314.553226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.553226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.953226 (E_RNA) where: Base-Base interactions energy: -778.693 where: short stacking energy: -307.395 Base-Backbone interact. energy: 1.229 local terms energy: -335.489201 where: bonds (distance) C4'-P energy: -57.384 bonds (distance) P-C4' energy: -57.694 flat angles C4'-P-C4' energy: -73.962 flat angles P-C4'-P energy: -52.471 tors. eta vs tors. theta energy: -93.979 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1296.909883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.909883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.909883 (E_RNA) where: Base-Base interactions energy: -781.994 where: short stacking energy: -309.482 Base-Backbone interact. energy: 0.553 local terms energy: -317.468683 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -62.085 flat angles C4'-P-C4' energy: -69.832 flat angles P-C4'-P energy: -46.127 tors. eta vs tors. theta energy: -89.373 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1279.656502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.656502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.856502 (E_RNA) where: Base-Base interactions energy: -772.897 where: short stacking energy: -318.352 Base-Backbone interact. energy: -2.178 local terms energy: -313.780973 where: bonds (distance) C4'-P energy: -53.462 bonds (distance) P-C4' energy: -58.004 flat angles C4'-P-C4' energy: -67.801 flat angles P-C4'-P energy: -44.546 tors. eta vs tors. theta energy: -89.967 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1221.989010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.989010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.589010 (E_RNA) where: Base-Base interactions energy: -709.702 where: short stacking energy: -298.571 Base-Backbone interact. energy: -1.151 local terms energy: -316.735873 where: bonds (distance) C4'-P energy: -56.687 bonds (distance) P-C4' energy: -59.149 flat angles C4'-P-C4' energy: -66.828 flat angles P-C4'-P energy: -45.588 tors. eta vs tors. theta energy: -88.485 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1223.163813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.163813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.163813 (E_RNA) where: Base-Base interactions energy: -716.976 where: short stacking energy: -276.544 Base-Backbone interact. energy: -1.465 local terms energy: -306.722340 where: bonds (distance) C4'-P energy: -57.480 bonds (distance) P-C4' energy: -57.649 flat angles C4'-P-C4' energy: -60.832 flat angles P-C4'-P energy: -49.101 tors. eta vs tors. theta energy: -81.661 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1165.567320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.567320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.767320 (E_RNA) where: Base-Base interactions energy: -668.565 where: short stacking energy: -255.619 Base-Backbone interact. energy: -0.980 local terms energy: -296.222652 where: bonds (distance) C4'-P energy: -56.440 bonds (distance) P-C4' energy: -54.379 flat angles C4'-P-C4' energy: -74.529 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -72.921 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1109.970666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.970666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.770666 (E_RNA) where: Base-Base interactions energy: -658.261 where: short stacking energy: -274.262 Base-Backbone interact. energy: -2.602 local terms energy: -252.906895 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -54.165 flat angles P-C4'-P energy: -37.218 tors. eta vs tors. theta energy: -69.018 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1050.083337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.083337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.083337 (E_RNA) where: Base-Base interactions energy: -606.869 where: short stacking energy: -244.785 Base-Backbone interact. energy: 0.463 local terms energy: -245.677577 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -52.214 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -67.011 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1001.750449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.750449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.550449 (E_RNA) where: Base-Base interactions energy: -587.488 where: short stacking energy: -229.425 Base-Backbone interact. energy: -1.915 local terms energy: -225.147759 where: bonds (distance) C4'-P energy: -60.826 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -59.402 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -56.320 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -981.627169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.627169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.227169 (E_RNA) where: Base-Base interactions energy: -542.590 where: short stacking energy: -202.737 Base-Backbone interact. energy: -0.513 local terms energy: -244.124834 where: bonds (distance) C4'-P energy: -52.845 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -56.107 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1318.299031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.299031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.699031 (E_RNA) where: Base-Base interactions energy: -774.837 where: short stacking energy: -311.452 Base-Backbone interact. energy: -3.209 local terms energy: -338.653215 where: bonds (distance) C4'-P energy: -58.290 bonds (distance) P-C4' energy: -64.592 flat angles C4'-P-C4' energy: -67.149 flat angles P-C4'-P energy: -50.958 tors. eta vs tors. theta energy: -97.664 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1289.664144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.664144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.864144 (E_RNA) where: Base-Base interactions energy: -773.978 where: short stacking energy: -308.418 Base-Backbone interact. energy: -0.976 local terms energy: -314.909900 where: bonds (distance) C4'-P energy: -58.160 bonds (distance) P-C4' energy: -55.042 flat angles C4'-P-C4' energy: -64.626 flat angles P-C4'-P energy: -47.309 tors. eta vs tors. theta energy: -89.773 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1255.471734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.471734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.671734 (E_RNA) where: Base-Base interactions energy: -746.236 where: short stacking energy: -295.107 Base-Backbone interact. energy: -2.078 local terms energy: -307.357341 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -60.655 flat angles C4'-P-C4' energy: -60.411 flat angles P-C4'-P energy: -46.357 tors. eta vs tors. theta energy: -88.431 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1215.887540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.887540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.287540 (E_RNA) where: Base-Base interactions energy: -697.853 where: short stacking energy: -296.493 Base-Backbone interact. energy: 0.588 local terms energy: -317.022553 where: bonds (distance) C4'-P energy: -60.868 bonds (distance) P-C4' energy: -67.168 flat angles C4'-P-C4' energy: -72.714 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -81.026 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1216.467071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.467071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.667071 (E_RNA) where: Base-Base interactions energy: -735.080 where: short stacking energy: -296.780 Base-Backbone interact. energy: -0.041 local terms energy: -281.545889 where: bonds (distance) C4'-P energy: -52.602 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -56.175 flat angles P-C4'-P energy: -44.258 tors. eta vs tors. theta energy: -88.547 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1139.367055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.367055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.167055 (E_RNA) where: Base-Base interactions energy: -670.326 where: short stacking energy: -286.516 Base-Backbone interact. energy: -1.772 local terms energy: -271.069384 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -56.696 flat angles P-C4'-P energy: -41.868 tors. eta vs tors. theta energy: -75.072 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1141.475199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.475199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.875199 (E_RNA) where: Base-Base interactions energy: -687.372 where: short stacking energy: -267.099 Base-Backbone interact. energy: -3.014 local terms energy: -249.489343 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -56.637 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -76.342 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1038.655327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.655327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.655327 (E_RNA) where: Base-Base interactions energy: -595.036 where: short stacking energy: -234.093 Base-Backbone interact. energy: -1.022 local terms energy: -244.597705 where: bonds (distance) C4'-P energy: -57.256 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -61.835 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -59.404 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1004.192196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.192196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.392196 (E_RNA) where: Base-Base interactions energy: -569.511 where: short stacking energy: -229.224 Base-Backbone interact. energy: 0.341 local terms energy: -235.222116 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -57.970 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -58.049 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1029.578172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.578172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.578172 (E_RNA) where: Base-Base interactions energy: -585.371 where: short stacking energy: -251.336 Base-Backbone interact. energy: -1.069 local terms energy: -245.138073 where: bonds (distance) C4'-P energy: -57.846 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -56.966 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1321.479054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.479054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.879054 (E_RNA) where: Base-Base interactions energy: -775.714 where: short stacking energy: -303.070 Base-Backbone interact. energy: -2.393 local terms energy: -341.771806 where: bonds (distance) C4'-P energy: -66.797 bonds (distance) P-C4' energy: -66.049 flat angles C4'-P-C4' energy: -68.634 flat angles P-C4'-P energy: -52.828 tors. eta vs tors. theta energy: -87.463 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1277.892662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.892662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.292662 (E_RNA) where: Base-Base interactions energy: -751.257 where: short stacking energy: -297.011 Base-Backbone interact. energy: 0.018 local terms energy: -325.053653 where: bonds (distance) C4'-P energy: -62.319 bonds (distance) P-C4' energy: -60.893 flat angles C4'-P-C4' energy: -66.461 flat angles P-C4'-P energy: -48.578 tors. eta vs tors. theta energy: -86.804 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1232.567954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.567954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.567954 (E_RNA) where: Base-Base interactions energy: -720.620 where: short stacking energy: -303.577 Base-Backbone interact. energy: -3.253 local terms energy: -310.695522 where: bonds (distance) C4'-P energy: -51.681 bonds (distance) P-C4' energy: -60.535 flat angles C4'-P-C4' energy: -67.425 flat angles P-C4'-P energy: -45.414 tors. eta vs tors. theta energy: -85.641 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1271.177825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.177825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.377825 (E_RNA) where: Base-Base interactions energy: -753.496 where: short stacking energy: -308.458 Base-Backbone interact. energy: 0.513 local terms energy: -327.394853 where: bonds (distance) C4'-P energy: -64.661 bonds (distance) P-C4' energy: -62.926 flat angles C4'-P-C4' energy: -68.751 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -89.195 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1204.529274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.529274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.929274 (E_RNA) where: Base-Base interactions energy: -709.425 where: short stacking energy: -289.394 Base-Backbone interact. energy: -2.541 local terms energy: -290.962979 where: bonds (distance) C4'-P energy: -57.824 bonds (distance) P-C4' energy: -53.774 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -83.683 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1201.437134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.437134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.437134 (E_RNA) where: Base-Base interactions energy: -693.541 where: short stacking energy: -290.041 Base-Backbone interact. energy: -0.833 local terms energy: -318.062415 where: bonds (distance) C4'-P energy: -61.825 bonds (distance) P-C4' energy: -63.837 flat angles C4'-P-C4' energy: -62.956 flat angles P-C4'-P energy: -47.833 tors. eta vs tors. theta energy: -81.611 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1130.772032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.772032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.972032 (E_RNA) where: Base-Base interactions energy: -660.572 where: short stacking energy: -254.629 Base-Backbone interact. energy: 0.820 local terms energy: -280.220321 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -62.522 flat angles P-C4'-P energy: -47.774 tors. eta vs tors. theta energy: -67.301 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1065.022624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.022624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.422624 (E_RNA) where: Base-Base interactions energy: -608.603 where: short stacking energy: -256.749 Base-Backbone interact. energy: -1.112 local terms energy: -262.708194 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -60.573 flat angles C4'-P-C4' energy: -64.222 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -61.761 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1024.947443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.947443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.147443 (E_RNA) where: Base-Base interactions energy: -600.432 where: short stacking energy: -229.594 Base-Backbone interact. energy: -1.841 local terms energy: -222.874911 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -56.548 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -994.712502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.712502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.512502 (E_RNA) where: Base-Base interactions energy: -564.288 where: short stacking energy: -225.947 Base-Backbone interact. energy: -1.478 local terms energy: -241.747386 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -56.573 flat angles C4'-P-C4' energy: -55.052 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -54.087 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1323.042002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.042002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.242002 (E_RNA) where: Base-Base interactions energy: -795.500 where: short stacking energy: -323.933 Base-Backbone interact. energy: -2.973 local terms energy: -324.768951 where: bonds (distance) C4'-P energy: -62.228 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -67.840 flat angles P-C4'-P energy: -50.410 tors. eta vs tors. theta energy: -88.503 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1290.832200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.832200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.032200 (E_RNA) where: Base-Base interactions energy: -779.336 where: short stacking energy: -297.289 Base-Backbone interact. energy: -0.688 local terms energy: -311.007972 where: bonds (distance) C4'-P energy: -59.368 bonds (distance) P-C4' energy: -58.076 flat angles C4'-P-C4' energy: -70.763 flat angles P-C4'-P energy: -38.327 tors. eta vs tors. theta energy: -84.475 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1226.942562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.942562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.142562 (E_RNA) where: Base-Base interactions energy: -698.509 where: short stacking energy: -294.608 Base-Backbone interact. energy: -1.071 local terms energy: -327.562549 where: bonds (distance) C4'-P energy: -64.783 bonds (distance) P-C4' energy: -61.022 flat angles C4'-P-C4' energy: -66.253 flat angles P-C4'-P energy: -48.354 tors. eta vs tors. theta energy: -87.150 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1261.127120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.127120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.127120 (E_RNA) where: Base-Base interactions energy: -752.322 where: short stacking energy: -314.846 Base-Backbone interact. energy: -1.682 local terms energy: -309.122749 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -55.981 flat angles C4'-P-C4' energy: -71.939 flat angles P-C4'-P energy: -50.708 tors. eta vs tors. theta energy: -82.706 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1159.965405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.965405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.765405 (E_RNA) where: Base-Base interactions energy: -677.348 where: short stacking energy: -294.454 Base-Backbone interact. energy: -1.421 local terms energy: -284.996234 where: bonds (distance) C4'-P energy: -51.227 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -63.556 flat angles P-C4'-P energy: -44.962 tors. eta vs tors. theta energy: -75.370 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1206.573410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.573410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.973410 (E_RNA) where: Base-Base interactions energy: -709.021 where: short stacking energy: -288.888 Base-Backbone interact. energy: -2.240 local terms energy: -293.711896 where: bonds (distance) C4'-P energy: -52.250 bonds (distance) P-C4' energy: -56.879 flat angles C4'-P-C4' energy: -67.577 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -81.949 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1120.280400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.280400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.880400 (E_RNA) where: Base-Base interactions energy: -645.926 where: short stacking energy: -264.778 Base-Backbone interact. energy: 2.880 local terms energy: -282.834620 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -55.988 flat angles P-C4'-P energy: -42.484 tors. eta vs tors. theta energy: -73.568 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1044.295870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.295870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.695870 (E_RNA) where: Base-Base interactions energy: -589.096 where: short stacking energy: -230.011 Base-Backbone interact. energy: -0.904 local terms energy: -252.695326 where: bonds (distance) C4'-P energy: -55.345 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -62.378 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1023.469501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.469501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.069501 (E_RNA) where: Base-Base interactions energy: -577.597 where: short stacking energy: -219.063 Base-Backbone interact. energy: -1.241 local terms energy: -250.231212 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -56.812 flat angles P-C4'-P energy: -42.946 tors. eta vs tors. theta energy: -58.352 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1004.890811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.890811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.290811 (E_RNA) where: Base-Base interactions energy: -588.338 where: short stacking energy: -235.675 Base-Backbone interact. energy: 1.450 local terms energy: -225.402558 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -57.638 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1310.714698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.714698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.914698 (E_RNA) where: Base-Base interactions energy: -791.650 where: short stacking energy: -319.853 Base-Backbone interact. energy: -1.483 local terms energy: -317.781075 where: bonds (distance) C4'-P energy: -56.182 bonds (distance) P-C4' energy: -57.706 flat angles C4'-P-C4' energy: -67.771 flat angles P-C4'-P energy: -43.509 tors. eta vs tors. theta energy: -92.612 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1303.439863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.439863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.239863 (E_RNA) where: Base-Base interactions energy: -796.861 where: short stacking energy: -307.200 Base-Backbone interact. energy: -0.398 local terms energy: -309.981045 where: bonds (distance) C4'-P energy: -54.742 bonds (distance) P-C4' energy: -64.900 flat angles C4'-P-C4' energy: -63.125 flat angles P-C4'-P energy: -43.360 tors. eta vs tors. theta energy: -83.854 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1227.215375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.215375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.015375 (E_RNA) where: Base-Base interactions energy: -703.864 where: short stacking energy: -276.676 Base-Backbone interact. energy: -0.377 local terms energy: -326.773882 where: bonds (distance) C4'-P energy: -56.497 bonds (distance) P-C4' energy: -66.973 flat angles C4'-P-C4' energy: -72.799 flat angles P-C4'-P energy: -47.082 tors. eta vs tors. theta energy: -83.422 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1255.833851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.833851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.033851 (E_RNA) where: Base-Base interactions energy: -743.399 where: short stacking energy: -298.295 Base-Backbone interact. energy: -1.776 local terms energy: -319.858680 where: bonds (distance) C4'-P energy: -55.702 bonds (distance) P-C4' energy: -58.496 flat angles C4'-P-C4' energy: -68.841 flat angles P-C4'-P energy: -45.764 tors. eta vs tors. theta energy: -91.056 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1211.736401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.736401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.536401 (E_RNA) where: Base-Base interactions energy: -723.013 where: short stacking energy: -299.859 Base-Backbone interact. energy: 0.094 local terms energy: -292.617277 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -66.288 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -83.100 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1201.143317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.143317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.943317 (E_RNA) where: Base-Base interactions energy: -709.043 where: short stacking energy: -297.559 Base-Backbone interact. energy: 2.942 local terms energy: -298.842403 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -57.216 flat angles C4'-P-C4' energy: -64.539 flat angles P-C4'-P energy: -41.859 tors. eta vs tors. theta energy: -88.973 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1112.931706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.931706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.531706 (E_RNA) where: Base-Base interactions energy: -656.449 where: short stacking energy: -271.409 Base-Backbone interact. energy: -0.652 local terms energy: -261.430007 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -59.501 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -73.683 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1095.417427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.417427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.217427 (E_RNA) where: Base-Base interactions energy: -621.307 where: short stacking energy: -246.000 Base-Backbone interact. energy: -1.198 local terms energy: -276.712527 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -65.150 flat angles P-C4'-P energy: -45.142 tors. eta vs tors. theta energy: -71.070 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -989.040615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.040615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.840615 (E_RNA) where: Base-Base interactions energy: -563.487 where: short stacking energy: -219.561 Base-Backbone interact. energy: -0.977 local terms energy: -228.376543 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -52.975 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -954.406674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.406674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.806674 (E_RNA) where: Base-Base interactions energy: -522.509 where: short stacking energy: -204.161 Base-Backbone interact. energy: 10.800 local terms energy: -250.097231 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -57.169 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1323.716108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.716108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.916108 (E_RNA) where: Base-Base interactions energy: -793.202 where: short stacking energy: -313.525 Base-Backbone interact. energy: -0.212 local terms energy: -330.502474 where: bonds (distance) C4'-P energy: -66.097 bonds (distance) P-C4' energy: -57.318 flat angles C4'-P-C4' energy: -71.035 flat angles P-C4'-P energy: -47.958 tors. eta vs tors. theta energy: -88.095 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1287.964600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.964600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.164600 (E_RNA) where: Base-Base interactions energy: -779.996 where: short stacking energy: -309.313 Base-Backbone interact. energy: -1.296 local terms energy: -306.872680 where: bonds (distance) C4'-P energy: -60.291 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -65.948 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -90.356 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1241.537317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.537317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.337317 (E_RNA) where: Base-Base interactions energy: -726.260 where: short stacking energy: -311.592 Base-Backbone interact. energy: 0.314 local terms energy: -319.392062 where: bonds (distance) C4'-P energy: -62.370 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -71.502 flat angles P-C4'-P energy: -45.557 tors. eta vs tors. theta energy: -90.458 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1246.962702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.962702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.562702 (E_RNA) where: Base-Base interactions energy: -740.511 where: short stacking energy: -305.635 Base-Backbone interact. energy: -0.666 local terms energy: -311.386160 where: bonds (distance) C4'-P energy: -61.041 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -62.484 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -92.460 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1206.298884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.298884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.898884 (E_RNA) where: Base-Base interactions energy: -713.109 where: short stacking energy: -302.817 Base-Backbone interact. energy: -0.800 local terms energy: -297.990091 where: bonds (distance) C4'-P energy: -56.472 bonds (distance) P-C4' energy: -61.944 flat angles C4'-P-C4' energy: -56.753 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -87.572 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1214.789614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.789614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.989614 (E_RNA) where: Base-Base interactions energy: -722.730 where: short stacking energy: -293.769 Base-Backbone interact. energy: -0.620 local terms energy: -291.639617 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -53.567 flat angles C4'-P-C4' energy: -59.410 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -89.612 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1117.035288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.035288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.235288 (E_RNA) where: Base-Base interactions energy: -631.685 where: short stacking energy: -255.227 Base-Backbone interact. energy: -0.493 local terms energy: -285.057364 where: bonds (distance) C4'-P energy: -62.798 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -68.102 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -71.790 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1023.869329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.869329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.669329 (E_RNA) where: Base-Base interactions energy: -574.632 where: short stacking energy: -216.384 Base-Backbone interact. energy: -2.377 local terms energy: -250.660110 where: bonds (distance) C4'-P energy: -53.572 bonds (distance) P-C4' energy: -55.874 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -54.587 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1042.659655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.659655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.259655 (E_RNA) where: Base-Base interactions energy: -603.103 where: short stacking energy: -247.207 Base-Backbone interact. energy: 1.393 local terms energy: -246.549129 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -61.081 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -60.893 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -953.374004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.374004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.574004 (E_RNA) where: Base-Base interactions energy: -542.949 where: short stacking energy: -209.264 Base-Backbone interact. energy: 1.033 local terms energy: -220.658112 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -60.433 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1315.760445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.760445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.560445 (E_RNA) where: Base-Base interactions energy: -805.262 where: short stacking energy: -328.445 Base-Backbone interact. energy: -0.837 local terms energy: -313.461863 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -54.755 flat angles C4'-P-C4' energy: -70.703 flat angles P-C4'-P energy: -47.870 tors. eta vs tors. theta energy: -88.764 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1300.505856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.505856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.505856 (E_RNA) where: Base-Base interactions energy: -781.920 where: short stacking energy: -307.314 Base-Backbone interact. energy: -2.554 local terms energy: -327.031233 where: bonds (distance) C4'-P energy: -62.905 bonds (distance) P-C4' energy: -61.203 flat angles C4'-P-C4' energy: -65.970 flat angles P-C4'-P energy: -45.402 tors. eta vs tors. theta energy: -91.551 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1241.729054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.729054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.929054 (E_RNA) where: Base-Base interactions energy: -732.857 where: short stacking energy: -297.899 Base-Backbone interact. energy: 0.160 local terms energy: -309.231784 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -60.987 flat angles C4'-P-C4' energy: -67.344 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -88.932 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1226.868171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.868171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.268171 (E_RNA) where: Base-Base interactions energy: -712.270 where: short stacking energy: -293.715 Base-Backbone interact. energy: -1.148 local terms energy: -320.849406 where: bonds (distance) C4'-P energy: -55.941 bonds (distance) P-C4' energy: -65.779 flat angles C4'-P-C4' energy: -69.297 flat angles P-C4'-P energy: -43.385 tors. eta vs tors. theta energy: -86.448 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1226.766261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.766261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.766261 (E_RNA) where: Base-Base interactions energy: -712.814 where: short stacking energy: -287.230 Base-Backbone interact. energy: -1.087 local terms energy: -314.864944 where: bonds (distance) C4'-P energy: -59.137 bonds (distance) P-C4' energy: -56.009 flat angles C4'-P-C4' energy: -64.582 flat angles P-C4'-P energy: -48.663 tors. eta vs tors. theta energy: -86.474 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1150.253323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.253323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.053323 (E_RNA) where: Base-Base interactions energy: -661.532 where: short stacking energy: -272.874 Base-Backbone interact. energy: -1.373 local terms energy: -291.148517 where: bonds (distance) C4'-P energy: -58.944 bonds (distance) P-C4' energy: -51.780 flat angles C4'-P-C4' energy: -61.211 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -81.694 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1068.681213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.681213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.881213 (E_RNA) where: Base-Base interactions energy: -619.084 where: short stacking energy: -238.506 Base-Backbone interact. energy: -1.251 local terms energy: -248.545607 where: bonds (distance) C4'-P energy: -52.950 bonds (distance) P-C4' energy: -52.399 flat angles C4'-P-C4' energy: -59.985 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -55.308 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -991.422584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.422584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.222584 (E_RNA) where: Base-Base interactions energy: -567.061 where: short stacking energy: -226.306 Base-Backbone interact. energy: 0.128 local terms energy: -228.289307 where: bonds (distance) C4'-P energy: -53.263 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1028.571669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.571669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.771669 (E_RNA) where: Base-Base interactions energy: -604.239 where: short stacking energy: -240.143 Base-Backbone interact. energy: -3.827 local terms energy: -229.705850 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -38.439 tors. eta vs tors. theta energy: -59.727 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -968.397535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.397535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.597535 (E_RNA) where: Base-Base interactions energy: -538.914 where: short stacking energy: -213.568 Base-Backbone interact. energy: -1.919 local terms energy: -236.765048 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -64.040 flat angles P-C4'-P energy: -48.441 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1316.074263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.074263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.674263 (E_RNA) where: Base-Base interactions energy: -791.225 where: short stacking energy: -317.601 Base-Backbone interact. energy: -2.063 local terms energy: -328.386784 where: bonds (distance) C4'-P energy: -56.854 bonds (distance) P-C4' energy: -56.894 flat angles C4'-P-C4' energy: -74.921 flat angles P-C4'-P energy: -48.110 tors. eta vs tors. theta energy: -91.609 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1270.130467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.130467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.330467 (E_RNA) where: Base-Base interactions energy: -746.546 where: short stacking energy: -312.816 Base-Backbone interact. energy: -2.091 local terms energy: -321.693739 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -63.821 flat angles C4'-P-C4' energy: -67.231 flat angles P-C4'-P energy: -46.218 tors. eta vs tors. theta energy: -92.327 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1266.921067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.921067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.721067 (E_RNA) where: Base-Base interactions energy: -780.910 where: short stacking energy: -322.782 Base-Backbone interact. energy: -1.867 local terms energy: -296.943932 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -55.532 flat angles C4'-P-C4' energy: -61.070 flat angles P-C4'-P energy: -45.081 tors. eta vs tors. theta energy: -81.196 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1269.588210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.588210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.588210 (E_RNA) where: Base-Base interactions energy: -761.223 where: short stacking energy: -311.913 Base-Backbone interact. energy: -1.282 local terms energy: -318.083197 where: bonds (distance) C4'-P energy: -58.006 bonds (distance) P-C4' energy: -62.392 flat angles C4'-P-C4' energy: -62.593 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -94.824 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1206.131506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.131506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.531506 (E_RNA) where: Base-Base interactions energy: -706.350 where: short stacking energy: -289.942 Base-Backbone interact. energy: -1.763 local terms energy: -296.417878 where: bonds (distance) C4'-P energy: -52.745 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -61.246 flat angles P-C4'-P energy: -44.032 tors. eta vs tors. theta energy: -84.310 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1146.843056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.843056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.443056 (E_RNA) where: Base-Base interactions energy: -659.734 where: short stacking energy: -240.166 Base-Backbone interact. energy: -1.259 local terms energy: -291.449657 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -61.529 flat angles C4'-P-C4' energy: -67.878 flat angles P-C4'-P energy: -47.328 tors. eta vs tors. theta energy: -71.850 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1096.824305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.824305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.224305 (E_RNA) where: Base-Base interactions energy: -652.604 where: short stacking energy: -268.283 Base-Backbone interact. energy: -1.317 local terms energy: -241.303674 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -72.459 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1013.937835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.937835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.937835 (E_RNA) where: Base-Base interactions energy: -569.088 where: short stacking energy: -212.047 Base-Backbone interact. energy: -0.256 local terms energy: -246.593170 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -55.091 flat angles C4'-P-C4' energy: -61.942 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1017.076411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.076411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.076411 (E_RNA) where: Base-Base interactions energy: -572.436 where: short stacking energy: -240.595 Base-Backbone interact. energy: 0.735 local terms energy: -247.376306 where: bonds (distance) C4'-P energy: -55.692 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -61.514 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -968.514883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.514883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.314883 (E_RNA) where: Base-Base interactions energy: -543.693 where: short stacking energy: -218.201 Base-Backbone interact. energy: 3.176 local terms energy: -231.797437 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -53.342 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1308.014009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.014009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.214009 (E_RNA) where: Base-Base interactions energy: -785.263 where: short stacking energy: -312.627 Base-Backbone interact. energy: -1.272 local terms energy: -321.679128 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -53.209 flat angles C4'-P-C4' energy: -71.735 flat angles P-C4'-P energy: -56.915 tors. eta vs tors. theta energy: -89.381 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1289.548713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.548713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.548713 (E_RNA) where: Base-Base interactions energy: -755.297 where: short stacking energy: -309.980 Base-Backbone interact. energy: -1.943 local terms energy: -334.308392 where: bonds (distance) C4'-P energy: -64.013 bonds (distance) P-C4' energy: -62.165 flat angles C4'-P-C4' energy: -72.392 flat angles P-C4'-P energy: -42.491 tors. eta vs tors. theta energy: -93.249 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1302.440942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.440942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.840942 (E_RNA) where: Base-Base interactions energy: -773.857 where: short stacking energy: -307.856 Base-Backbone interact. energy: 1.668 local terms energy: -328.652208 where: bonds (distance) C4'-P energy: -62.886 bonds (distance) P-C4' energy: -68.450 flat angles C4'-P-C4' energy: -58.148 flat angles P-C4'-P energy: -49.510 tors. eta vs tors. theta energy: -89.658 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1257.644094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.644094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.844094 (E_RNA) where: Base-Base interactions energy: -740.744 where: short stacking energy: -302.150 Base-Backbone interact. energy: -1.898 local terms energy: -315.202223 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -65.571 flat angles C4'-P-C4' energy: -66.743 flat angles P-C4'-P energy: -46.285 tors. eta vs tors. theta energy: -91.567 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1196.764113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.764113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.164113 (E_RNA) where: Base-Base interactions energy: -692.835 where: short stacking energy: -272.098 Base-Backbone interact. energy: -1.446 local terms energy: -300.883488 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -55.765 flat angles C4'-P-C4' energy: -66.476 flat angles P-C4'-P energy: -48.408 tors. eta vs tors. theta energy: -84.435 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1152.657982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.657982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.657982 (E_RNA) where: Base-Base interactions energy: -664.961 where: short stacking energy: -262.896 Base-Backbone interact. energy: -1.208 local terms energy: -288.488540 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -55.980 flat angles C4'-P-C4' energy: -60.597 flat angles P-C4'-P energy: -43.035 tors. eta vs tors. theta energy: -80.076 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1116.802674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.802674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.402674 (E_RNA) where: Base-Base interactions energy: -658.997 where: short stacking energy: -259.485 Base-Backbone interact. energy: 0.402 local terms energy: -263.807675 where: bonds (distance) C4'-P energy: -49.482 bonds (distance) P-C4' energy: -61.070 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -65.480 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1014.882429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.882429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.082429 (E_RNA) where: Base-Base interactions energy: -579.404 where: short stacking energy: -228.811 Base-Backbone interact. energy: -1.225 local terms energy: -234.453612 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -61.199 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -54.349 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1055.591560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.591560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.791560 (E_RNA) where: Base-Base interactions energy: -620.267 where: short stacking energy: -256.434 Base-Backbone interact. energy: 4.000 local terms energy: -248.524293 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -56.578 flat angles C4'-P-C4' energy: -56.575 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -60.836 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -958.985395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.985395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.185395 (E_RNA) where: Base-Base interactions energy: -513.316 where: short stacking energy: -192.954 Base-Backbone interact. energy: 0.390 local terms energy: -255.258967 where: bonds (distance) C4'-P energy: -51.271 bonds (distance) P-C4' energy: -57.782 flat angles C4'-P-C4' energy: -58.191 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1318.535814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.535814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.135814 (E_RNA) where: Base-Base interactions energy: -784.661 where: short stacking energy: -316.777 Base-Backbone interact. energy: -2.245 local terms energy: -337.230034 where: bonds (distance) C4'-P energy: -63.605 bonds (distance) P-C4' energy: -69.892 flat angles C4'-P-C4' energy: -64.672 flat angles P-C4'-P energy: -41.886 tors. eta vs tors. theta energy: -97.174 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1301.975341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.975341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.175341 (E_RNA) where: Base-Base interactions energy: -784.540 where: short stacking energy: -310.330 Base-Backbone interact. energy: 0.658 local terms energy: -318.293337 where: bonds (distance) C4'-P energy: -54.307 bonds (distance) P-C4' energy: -61.576 flat angles C4'-P-C4' energy: -68.955 flat angles P-C4'-P energy: -51.212 tors. eta vs tors. theta energy: -82.243 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1267.853344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.853344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.053344 (E_RNA) where: Base-Base interactions energy: -741.761 where: short stacking energy: -300.266 Base-Backbone interact. energy: -2.342 local terms energy: -323.950312 where: bonds (distance) C4'-P energy: -51.971 bonds (distance) P-C4' energy: -68.772 flat angles C4'-P-C4' energy: -69.471 flat angles P-C4'-P energy: -42.039 tors. eta vs tors. theta energy: -91.698 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1240.984156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.984156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.784156 (E_RNA) where: Base-Base interactions energy: -733.774 where: short stacking energy: -310.686 Base-Backbone interact. energy: -0.026 local terms energy: -310.983431 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -57.749 flat angles C4'-P-C4' energy: -67.324 flat angles P-C4'-P energy: -44.444 tors. eta vs tors. theta energy: -92.309 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1189.933553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.933553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.333553 (E_RNA) where: Base-Base interactions energy: -694.866 where: short stacking energy: -292.071 Base-Backbone interact. energy: -0.240 local terms energy: -302.227580 where: bonds (distance) C4'-P energy: -60.976 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -67.740 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: -81.489 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1131.207139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.207139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.607139 (E_RNA) where: Base-Base interactions energy: -657.726 where: short stacking energy: -251.846 Base-Backbone interact. energy: 1.611 local terms energy: -282.492920 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -65.226 flat angles P-C4'-P energy: -41.503 tors. eta vs tors. theta energy: -73.707 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1122.621470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.621470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.021470 (E_RNA) where: Base-Base interactions energy: -660.363 where: short stacking energy: -246.976 Base-Backbone interact. energy: -0.588 local terms energy: -269.070456 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -61.311 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -71.928 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1027.204143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.204143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.204143 (E_RNA) where: Base-Base interactions energy: -582.092 where: short stacking energy: -242.864 Base-Backbone interact. energy: 3.612 local terms energy: -250.724341 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -56.912 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -61.587 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1015.501139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.501139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.301139 (E_RNA) where: Base-Base interactions energy: -582.588 where: short stacking energy: -220.103 Base-Backbone interact. energy: 0.491 local terms energy: -237.203979 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -50.672 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1007.668703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.668703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.868703 (E_RNA) where: Base-Base interactions energy: -570.967 where: short stacking energy: -224.287 Base-Backbone interact. energy: 1.097 local terms energy: -237.998975 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -56.930 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -55.419 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1339.263672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.263672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.663672 (E_RNA) where: Base-Base interactions energy: -799.611 where: short stacking energy: -332.357 Base-Backbone interact. energy: -0.712 local terms energy: -337.340658 where: bonds (distance) C4'-P energy: -58.381 bonds (distance) P-C4' energy: -66.761 flat angles C4'-P-C4' energy: -63.059 flat angles P-C4'-P energy: -52.272 tors. eta vs tors. theta energy: -96.868 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1302.071940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.071940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.471940 (E_RNA) where: Base-Base interactions energy: -782.079 where: short stacking energy: -310.774 Base-Backbone interact. energy: -1.455 local terms energy: -316.937255 where: bonds (distance) C4'-P energy: -57.808 bonds (distance) P-C4' energy: -55.458 flat angles C4'-P-C4' energy: -62.148 flat angles P-C4'-P energy: -50.456 tors. eta vs tors. theta energy: -91.067 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1245.524994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.524994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.124994 (E_RNA) where: Base-Base interactions energy: -754.916 where: short stacking energy: -296.435 Base-Backbone interact. energy: -1.766 local terms energy: -294.442791 where: bonds (distance) C4'-P energy: -57.132 bonds (distance) P-C4' energy: -55.162 flat angles C4'-P-C4' energy: -62.897 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -81.386 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1229.331778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.331778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.731778 (E_RNA) where: Base-Base interactions energy: -715.215 where: short stacking energy: -281.360 Base-Backbone interact. energy: -3.000 local terms energy: -318.515965 where: bonds (distance) C4'-P energy: -56.439 bonds (distance) P-C4' energy: -59.822 flat angles C4'-P-C4' energy: -62.574 flat angles P-C4'-P energy: -56.635 tors. eta vs tors. theta energy: -83.046 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1206.183497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.183497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.383497 (E_RNA) where: Base-Base interactions energy: -721.322 where: short stacking energy: -304.037 Base-Backbone interact. energy: -2.852 local terms energy: -291.209221 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -68.127 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -93.154 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1160.364311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.364311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.364311 (E_RNA) where: Base-Base interactions energy: -663.784 where: short stacking energy: -272.430 Base-Backbone interact. energy: -1.108 local terms energy: -297.472138 where: bonds (distance) C4'-P energy: -56.259 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -66.209 flat angles P-C4'-P energy: -49.525 tors. eta vs tors. theta energy: -77.649 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1142.442235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.442235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.642235 (E_RNA) where: Base-Base interactions energy: -664.544 where: short stacking energy: -269.477 Base-Backbone interact. energy: -0.754 local terms energy: -286.343737 where: bonds (distance) C4'-P energy: -57.819 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -51.897 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -80.250 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1038.557499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.557499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.957499 (E_RNA) where: Base-Base interactions energy: -621.954 where: short stacking energy: -244.992 Base-Backbone interact. energy: -1.410 local terms energy: -222.593783 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -60.087 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1072.006228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.006228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.606228 (E_RNA) where: Base-Base interactions energy: -628.117 where: short stacking energy: -267.371 Base-Backbone interact. energy: 0.761 local terms energy: -250.249429 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -65.135 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -979.356107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.356107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.956107 (E_RNA) where: Base-Base interactions energy: -558.894 where: short stacking energy: -208.689 Base-Backbone interact. energy: 0.051 local terms energy: -226.113291 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -59.523 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -53.268 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1337.303892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.303892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.503892 (E_RNA) where: Base-Base interactions energy: -806.612 where: short stacking energy: -338.045 Base-Backbone interact. energy: -0.944 local terms energy: -329.948246 where: bonds (distance) C4'-P energy: -58.179 bonds (distance) P-C4' energy: -60.839 flat angles C4'-P-C4' energy: -65.231 flat angles P-C4'-P energy: -41.169 tors. eta vs tors. theta energy: -104.531 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1315.764985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.764985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.964985 (E_RNA) where: Base-Base interactions energy: -778.861 where: short stacking energy: -303.112 Base-Backbone interact. energy: -0.967 local terms energy: -336.136875 where: bonds (distance) C4'-P energy: -62.193 bonds (distance) P-C4' energy: -60.947 flat angles C4'-P-C4' energy: -69.228 flat angles P-C4'-P energy: -52.457 tors. eta vs tors. theta energy: -91.312 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1275.918907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.918907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.318907 (E_RNA) where: Base-Base interactions energy: -767.405 where: short stacking energy: -307.795 Base-Backbone interact. energy: -1.944 local terms energy: -313.969934 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -54.603 flat angles C4'-P-C4' energy: -71.522 flat angles P-C4'-P energy: -44.951 tors. eta vs tors. theta energy: -93.459 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1255.674952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.674952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.674952 (E_RNA) where: Base-Base interactions energy: -737.775 where: short stacking energy: -284.450 Base-Backbone interact. energy: -1.062 local terms energy: -318.837074 where: bonds (distance) C4'-P energy: -52.511 bonds (distance) P-C4' energy: -61.823 flat angles C4'-P-C4' energy: -70.963 flat angles P-C4'-P energy: -48.677 tors. eta vs tors. theta energy: -84.864 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1211.512658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.512658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.512658 (E_RNA) where: Base-Base interactions energy: -702.606 where: short stacking energy: -278.641 Base-Backbone interact. energy: 1.653 local terms energy: -312.559916 where: bonds (distance) C4'-P energy: -51.087 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -66.698 flat angles P-C4'-P energy: -49.248 tors. eta vs tors. theta energy: -88.858 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1153.720145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.720145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.920145 (E_RNA) where: Base-Base interactions energy: -671.015 where: short stacking energy: -262.476 Base-Backbone interact. energy: -0.517 local terms energy: -282.387669 where: bonds (distance) C4'-P energy: -49.562 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -63.696 flat angles P-C4'-P energy: -44.208 tors. eta vs tors. theta energy: -77.414 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1155.546259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.546259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.546259 (E_RNA) where: Base-Base interactions energy: -680.611 where: short stacking energy: -276.745 Base-Backbone interact. energy: -1.464 local terms energy: -275.470653 where: bonds (distance) C4'-P energy: -54.148 bonds (distance) P-C4' energy: -52.651 flat angles C4'-P-C4' energy: -54.165 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -77.575 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1069.802307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.802307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.002307 (E_RNA) where: Base-Base interactions energy: -603.495 where: short stacking energy: -251.991 Base-Backbone interact. energy: -1.057 local terms energy: -274.450012 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -61.582 flat angles P-C4'-P energy: -45.384 tors. eta vs tors. theta energy: -66.811 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -996.918744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.918744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.918744 (E_RNA) where: Base-Base interactions energy: -560.373 where: short stacking energy: -231.015 Base-Backbone interact. energy: -1.115 local terms energy: -237.430481 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -53.763 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1008.367840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.367840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.567840 (E_RNA) where: Base-Base interactions energy: -569.302 where: short stacking energy: -229.221 Base-Backbone interact. energy: 1.822 local terms energy: -241.088295 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -55.322 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -58.054 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1330.228297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.228297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.628297 (E_RNA) where: Base-Base interactions energy: -808.962 where: short stacking energy: -328.378 Base-Backbone interact. energy: -3.999 local terms energy: -315.667680 where: bonds (distance) C4'-P energy: -59.953 bonds (distance) P-C4' energy: -57.529 flat angles C4'-P-C4' energy: -64.305 flat angles P-C4'-P energy: -42.667 tors. eta vs tors. theta energy: -91.214 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1279.482070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.482070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.082070 (E_RNA) where: Base-Base interactions energy: -755.987 where: short stacking energy: -301.834 Base-Backbone interact. energy: 0.302 local terms energy: -329.397806 where: bonds (distance) C4'-P energy: -56.673 bonds (distance) P-C4' energy: -66.803 flat angles C4'-P-C4' energy: -64.772 flat angles P-C4'-P energy: -53.640 tors. eta vs tors. theta energy: -87.509 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1279.358320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.358320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.558320 (E_RNA) where: Base-Base interactions energy: -768.031 where: short stacking energy: -294.008 Base-Backbone interact. energy: -0.987 local terms energy: -310.540431 where: bonds (distance) C4'-P energy: -52.858 bonds (distance) P-C4' energy: -58.201 flat angles C4'-P-C4' energy: -63.575 flat angles P-C4'-P energy: -47.020 tors. eta vs tors. theta energy: -88.887 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1236.785084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.785084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.385084 (E_RNA) where: Base-Base interactions energy: -736.039 where: short stacking energy: -291.612 Base-Backbone interact. energy: -0.822 local terms energy: -305.523810 where: bonds (distance) C4'-P energy: -48.598 bonds (distance) P-C4' energy: -58.291 flat angles C4'-P-C4' energy: -67.345 flat angles P-C4'-P energy: -44.147 tors. eta vs tors. theta energy: -87.144 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1196.460453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.460453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.860453 (E_RNA) where: Base-Base interactions energy: -692.945 where: short stacking energy: -296.879 Base-Backbone interact. energy: -0.071 local terms energy: -301.843756 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -58.572 flat angles C4'-P-C4' energy: -68.836 flat angles P-C4'-P energy: -43.896 tors. eta vs tors. theta energy: -81.543 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1158.838913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.838913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.438913 (E_RNA) where: Base-Base interactions energy: -675.700 where: short stacking energy: -280.912 Base-Backbone interact. energy: -2.128 local terms energy: -286.610428 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -69.599 flat angles P-C4'-P energy: -49.021 tors. eta vs tors. theta energy: -81.847 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1152.332734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.332734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.332734 (E_RNA) where: Base-Base interactions energy: -693.974 where: short stacking energy: -281.584 Base-Backbone interact. energy: -2.220 local terms energy: -258.139070 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -43.627 tors. eta vs tors. theta energy: -69.369 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1050.046221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.046221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.646221 (E_RNA) where: Base-Base interactions energy: -603.331 where: short stacking energy: -245.203 Base-Backbone interact. energy: -2.371 local terms energy: -249.945032 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -58.664 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -63.294 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1009.775476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.775476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.975476 (E_RNA) where: Base-Base interactions energy: -590.263 where: short stacking energy: -228.461 Base-Backbone interact. energy: -0.848 local terms energy: -218.864418 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -55.165 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -52.743 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -979.476994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.476994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.476994 (E_RNA) where: Base-Base interactions energy: -562.739 where: short stacking energy: -207.625 Base-Backbone interact. energy: 1.833 local terms energy: -220.571195 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -55.438 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1315.729963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.729963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.329963 (E_RNA) where: Base-Base interactions energy: -795.275 where: short stacking energy: -327.777 Base-Backbone interact. energy: -0.489 local terms energy: -325.565611 where: bonds (distance) C4'-P energy: -59.797 bonds (distance) P-C4' energy: -55.913 flat angles C4'-P-C4' energy: -67.065 flat angles P-C4'-P energy: -47.396 tors. eta vs tors. theta energy: -95.395 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1294.937098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.937098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.337098 (E_RNA) where: Base-Base interactions energy: -772.099 where: short stacking energy: -293.665 Base-Backbone interact. energy: -2.598 local terms energy: -318.640125 where: bonds (distance) C4'-P energy: -57.380 bonds (distance) P-C4' energy: -59.035 flat angles C4'-P-C4' energy: -66.400 flat angles P-C4'-P energy: -51.044 tors. eta vs tors. theta energy: -84.781 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1267.918944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.918944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.918944 (E_RNA) where: Base-Base interactions energy: -757.440 where: short stacking energy: -311.693 Base-Backbone interact. energy: -2.816 local terms energy: -309.663028 where: bonds (distance) C4'-P energy: -59.826 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -66.193 flat angles P-C4'-P energy: -42.074 tors. eta vs tors. theta energy: -92.060 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1237.521304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.521304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.521304 (E_RNA) where: Base-Base interactions energy: -734.841 where: short stacking energy: -290.985 Base-Backbone interact. energy: -3.316 local terms energy: -301.364888 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -58.430 flat angles C4'-P-C4' energy: -71.906 flat angles P-C4'-P energy: -41.848 tors. eta vs tors. theta energy: -79.645 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1184.568114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.568114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.968114 (E_RNA) where: Base-Base interactions energy: -675.406 where: short stacking energy: -299.009 Base-Backbone interact. energy: -1.196 local terms energy: -306.366408 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -68.770 flat angles P-C4'-P energy: -52.566 tors. eta vs tors. theta energy: -78.523 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1177.507249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.507249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.707249 (E_RNA) where: Base-Base interactions energy: -698.509 where: short stacking energy: -271.794 Base-Backbone interact. energy: -1.701 local terms energy: -286.496605 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -57.660 flat angles C4'-P-C4' energy: -66.802 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -74.106 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1062.176127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.176127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.776127 (E_RNA) where: Base-Base interactions energy: -618.462 where: short stacking energy: -252.597 Base-Backbone interact. energy: -1.283 local terms energy: -248.031264 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -60.645 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1013.433131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.433131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.833131 (E_RNA) where: Base-Base interactions energy: -562.479 where: short stacking energy: -223.877 Base-Backbone interact. energy: -0.213 local terms energy: -258.141222 where: bonds (distance) C4'-P energy: -50.711 bonds (distance) P-C4' energy: -57.552 flat angles C4'-P-C4' energy: -57.748 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -57.361 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1005.404169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.404169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.204169 (E_RNA) where: Base-Base interactions energy: -594.485 where: short stacking energy: -248.317 Base-Backbone interact. energy: 1.377 local terms energy: -216.096508 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -59.650 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -980.500797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.500797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.500797 (E_RNA) where: Base-Base interactions energy: -553.160 where: short stacking energy: -216.303 Base-Backbone interact. energy: 1.425 local terms energy: -230.765529 where: bonds (distance) C4'-P energy: -55.186 bonds (distance) P-C4' energy: -52.905 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1301.041440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.041440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.841440 (E_RNA) where: Base-Base interactions energy: -777.226 where: short stacking energy: -307.410 Base-Backbone interact. energy: -3.118 local terms energy: -324.497030 where: bonds (distance) C4'-P energy: -56.802 bonds (distance) P-C4' energy: -60.764 flat angles C4'-P-C4' energy: -70.348 flat angles P-C4'-P energy: -50.040 tors. eta vs tors. theta energy: -86.543 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1301.577679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.577679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.377679 (E_RNA) where: Base-Base interactions energy: -784.658 where: short stacking energy: -307.103 Base-Backbone interact. energy: -1.666 local terms energy: -319.053315 where: bonds (distance) C4'-P energy: -55.978 bonds (distance) P-C4' energy: -61.764 flat angles C4'-P-C4' energy: -69.303 flat angles P-C4'-P energy: -47.027 tors. eta vs tors. theta energy: -84.982 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1275.250869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.250869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.250869 (E_RNA) where: Base-Base interactions energy: -753.173 where: short stacking energy: -321.118 Base-Backbone interact. energy: 0.112 local terms energy: -324.190009 where: bonds (distance) C4'-P energy: -58.597 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -74.037 flat angles P-C4'-P energy: -47.940 tors. eta vs tors. theta energy: -93.731 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1241.976027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.976027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.576027 (E_RNA) where: Base-Base interactions energy: -749.257 where: short stacking energy: -311.200 Base-Backbone interact. energy: -2.753 local terms energy: -295.565698 where: bonds (distance) C4'-P energy: -56.431 bonds (distance) P-C4' energy: -54.178 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -90.504 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1195.425201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.425201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.025201 (E_RNA) where: Base-Base interactions energy: -698.230 where: short stacking energy: -287.342 Base-Backbone interact. energy: -0.337 local terms energy: -302.458123 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -58.949 flat angles C4'-P-C4' energy: -55.361 flat angles P-C4'-P energy: -44.064 tors. eta vs tors. theta energy: -93.621 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1170.208473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.208473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.608473 (E_RNA) where: Base-Base interactions energy: -676.978 where: short stacking energy: -287.626 Base-Backbone interact. energy: 1.893 local terms energy: -293.522769 where: bonds (distance) C4'-P energy: -68.245 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -84.015 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1076.888845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.888845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.688845 (E_RNA) where: Base-Base interactions energy: -602.930 where: short stacking energy: -252.051 Base-Backbone interact. energy: 5.051 local terms energy: -282.809589 where: bonds (distance) C4'-P energy: -55.849 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -68.149 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -65.635 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1040.514633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.514633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.714633 (E_RNA) where: Base-Base interactions energy: -596.783 where: short stacking energy: -236.317 Base-Backbone interact. energy: 0.555 local terms energy: -253.486269 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -55.761 flat angles C4'-P-C4' energy: -65.511 flat angles P-C4'-P energy: -46.024 tors. eta vs tors. theta energy: -53.342 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1028.369568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.369568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.369568 (E_RNA) where: Base-Base interactions energy: -591.759 where: short stacking energy: -239.695 Base-Backbone interact. energy: -2.608 local terms energy: -236.003195 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -52.535 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -968.269553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.269553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.269553 (E_RNA) where: Base-Base interactions energy: -536.664 where: short stacking energy: -215.310 Base-Backbone interact. energy: -1.539 local terms energy: -241.067105 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -55.216 flat angles C4'-P-C4' energy: -61.033 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1297.261947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.261947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.261947 (E_RNA) where: Base-Base interactions energy: -799.735 where: short stacking energy: -314.547 Base-Backbone interact. energy: -0.925 local terms energy: -298.601507 where: bonds (distance) C4'-P energy: -51.902 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -63.556 flat angles P-C4'-P energy: -39.991 tors. eta vs tors. theta energy: -89.171 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1311.073264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.073264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.673264 (E_RNA) where: Base-Base interactions energy: -770.624 where: short stacking energy: -298.624 Base-Backbone interact. energy: -1.087 local terms energy: -344.962385 where: bonds (distance) C4'-P energy: -60.323 bonds (distance) P-C4' energy: -67.790 flat angles C4'-P-C4' energy: -72.393 flat angles P-C4'-P energy: -47.122 tors. eta vs tors. theta energy: -97.335 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1272.016785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.016785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.216785 (E_RNA) where: Base-Base interactions energy: -765.519 where: short stacking energy: -304.469 Base-Backbone interact. energy: -1.036 local terms energy: -305.661552 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -52.344 flat angles C4'-P-C4' energy: -63.664 flat angles P-C4'-P energy: -49.644 tors. eta vs tors. theta energy: -94.489 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1249.913520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.913520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.113520 (E_RNA) where: Base-Base interactions energy: -742.107 where: short stacking energy: -314.006 Base-Backbone interact. energy: -1.378 local terms energy: -306.628471 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -62.095 flat angles C4'-P-C4' energy: -63.338 flat angles P-C4'-P energy: -42.506 tors. eta vs tors. theta energy: -88.277 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1241.233843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.233843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.233843 (E_RNA) where: Base-Base interactions energy: -745.457 where: short stacking energy: -312.968 Base-Backbone interact. energy: 0.040 local terms energy: -297.816846 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -70.183 flat angles P-C4'-P energy: -46.923 tors. eta vs tors. theta energy: -86.941 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1103.539675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.539675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.539675 (E_RNA) where: Base-Base interactions energy: -633.337 where: short stacking energy: -252.184 Base-Backbone interact. energy: 0.040 local terms energy: -272.242683 where: bonds (distance) C4'-P energy: -49.778 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -64.707 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -71.740 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1080.219562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.219562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.019562 (E_RNA) where: Base-Base interactions energy: -611.483 where: short stacking energy: -240.949 Base-Backbone interact. energy: 0.279 local terms energy: -272.814917 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -56.875 flat angles C4'-P-C4' energy: -55.818 flat angles P-C4'-P energy: -46.283 tors. eta vs tors. theta energy: -62.968 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1073.949117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.949117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.949117 (E_RNA) where: Base-Base interactions energy: -630.462 where: short stacking energy: -255.797 Base-Backbone interact. energy: -2.574 local terms energy: -242.912910 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -65.811 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1060.690526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.690526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.490526 (E_RNA) where: Base-Base interactions energy: -609.908 where: short stacking energy: -246.998 Base-Backbone interact. energy: -1.730 local terms energy: -252.851822 where: bonds (distance) C4'-P energy: -53.323 bonds (distance) P-C4' energy: -52.913 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -56.171 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -939.461236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.461236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.661236 (E_RNA) where: Base-Base interactions energy: -533.068 where: short stacking energy: -219.271 Base-Backbone interact. energy: 0.037 local terms energy: -215.629999 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -55.355 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1316.101958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.101958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.501958 (E_RNA) where: Base-Base interactions energy: -794.748 where: short stacking energy: -311.658 Base-Backbone interact. energy: -1.201 local terms energy: -327.552851 where: bonds (distance) C4'-P energy: -57.390 bonds (distance) P-C4' energy: -66.304 flat angles C4'-P-C4' energy: -72.685 flat angles P-C4'-P energy: -44.719 tors. eta vs tors. theta energy: -86.455 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1270.117139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.117139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.917139 (E_RNA) where: Base-Base interactions energy: -757.189 where: short stacking energy: -297.797 Base-Backbone interact. energy: 4.299 local terms energy: -321.027290 where: bonds (distance) C4'-P energy: -64.532 bonds (distance) P-C4' energy: -65.809 flat angles C4'-P-C4' energy: -62.942 flat angles P-C4'-P energy: -49.233 tors. eta vs tors. theta energy: -78.511 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1271.849733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.849733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.049733 (E_RNA) where: Base-Base interactions energy: -753.956 where: short stacking energy: -312.613 Base-Backbone interact. energy: -1.799 local terms energy: -316.295067 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -58.528 flat angles C4'-P-C4' energy: -72.330 flat angles P-C4'-P energy: -43.087 tors. eta vs tors. theta energy: -92.254 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1215.653897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.653897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.053897 (E_RNA) where: Base-Base interactions energy: -736.083 where: short stacking energy: -304.550 Base-Backbone interact. energy: -0.410 local terms energy: -277.561314 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -57.692 flat angles C4'-P-C4' energy: -59.677 flat angles P-C4'-P energy: -41.605 tors. eta vs tors. theta energy: -72.467 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1233.255688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.255688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.255688 (E_RNA) where: Base-Base interactions energy: -717.090 where: short stacking energy: -286.552 Base-Backbone interact. energy: -0.153 local terms energy: -318.012359 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -66.244 flat angles P-C4'-P energy: -43.252 tors. eta vs tors. theta energy: -92.877 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1128.493989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.493989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.693989 (E_RNA) where: Base-Base interactions energy: -668.865 where: short stacking energy: -265.792 Base-Backbone interact. energy: -1.284 local terms energy: -267.544542 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -63.318 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -73.426 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1085.270690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.270690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.470690 (E_RNA) where: Base-Base interactions energy: -602.405 where: short stacking energy: -240.575 Base-Backbone interact. energy: -3.205 local terms energy: -279.860663 where: bonds (distance) C4'-P energy: -50.958 bonds (distance) P-C4' energy: -64.276 flat angles C4'-P-C4' energy: -64.032 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -63.662 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1044.300146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.300146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.100146 (E_RNA) where: Base-Base interactions energy: -579.124 where: short stacking energy: -243.563 Base-Backbone interact. energy: -2.318 local terms energy: -266.658028 where: bonds (distance) C4'-P energy: -54.861 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -61.804 flat angles P-C4'-P energy: -40.407 tors. eta vs tors. theta energy: -60.330 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1043.142004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.142004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.142004 (E_RNA) where: Base-Base interactions energy: -592.803 where: short stacking energy: -225.193 Base-Backbone interact. energy: -1.938 local terms energy: -250.401010 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -61.046 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -58.643 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -970.130692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.130692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.530692 (E_RNA) where: Base-Base interactions energy: -558.121 where: short stacking energy: -225.948 Base-Backbone interact. energy: 0.872 local terms energy: -220.282295 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1311.343253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.343253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.343253 (E_RNA) where: Base-Base interactions energy: -784.273 where: short stacking energy: -322.129 Base-Backbone interact. energy: -0.945 local terms energy: -328.125071 where: bonds (distance) C4'-P energy: -57.790 bonds (distance) P-C4' energy: -63.575 flat angles C4'-P-C4' energy: -64.810 flat angles P-C4'-P energy: -47.237 tors. eta vs tors. theta energy: -94.713 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1291.505056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.505056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.105056 (E_RNA) where: Base-Base interactions energy: -768.163 where: short stacking energy: -327.027 Base-Backbone interact. energy: -1.040 local terms energy: -327.902028 where: bonds (distance) C4'-P energy: -62.109 bonds (distance) P-C4' energy: -59.421 flat angles C4'-P-C4' energy: -72.239 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -98.649 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1271.424447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.424447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.824447 (E_RNA) where: Base-Base interactions energy: -766.541 where: short stacking energy: -311.442 Base-Backbone interact. energy: 0.251 local terms energy: -303.534388 where: bonds (distance) C4'-P energy: -56.821 bonds (distance) P-C4' energy: -59.225 flat angles C4'-P-C4' energy: -62.522 flat angles P-C4'-P energy: -44.866 tors. eta vs tors. theta energy: -80.100 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1241.106228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.106228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.506228 (E_RNA) where: Base-Base interactions energy: -741.211 where: short stacking energy: -300.881 Base-Backbone interact. energy: 1.175 local terms energy: -308.470437 where: bonds (distance) C4'-P energy: -55.155 bonds (distance) P-C4' energy: -59.827 flat angles C4'-P-C4' energy: -65.342 flat angles P-C4'-P energy: -46.315 tors. eta vs tors. theta energy: -81.832 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1207.597885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.597885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.797885 (E_RNA) where: Base-Base interactions energy: -721.881 where: short stacking energy: -300.223 Base-Backbone interact. energy: -1.462 local terms energy: -284.454925 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -63.622 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -83.410 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1121.830573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.830573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.430573 (E_RNA) where: Base-Base interactions energy: -652.649 where: short stacking energy: -275.196 Base-Backbone interact. energy: -0.349 local terms energy: -274.432991 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -65.503 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -39.784 tors. eta vs tors. theta energy: -70.409 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1118.516392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.516392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.116392 (E_RNA) where: Base-Base interactions energy: -642.799 where: short stacking energy: -263.676 Base-Backbone interact. energy: -2.191 local terms energy: -279.126293 where: bonds (distance) C4'-P energy: -53.973 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -63.069 flat angles P-C4'-P energy: -45.343 tors. eta vs tors. theta energy: -77.064 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1086.013111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.013111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.013111 (E_RNA) where: Base-Base interactions energy: -610.198 where: short stacking energy: -237.332 Base-Backbone interact. energy: 0.988 local terms energy: -278.803533 where: bonds (distance) C4'-P energy: -58.660 bonds (distance) P-C4' energy: -56.399 flat angles C4'-P-C4' energy: -58.263 flat angles P-C4'-P energy: -37.728 tors. eta vs tors. theta energy: -67.754 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1023.495243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.495243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.695243 (E_RNA) where: Base-Base interactions energy: -603.548 where: short stacking energy: -230.687 Base-Backbone interact. energy: -0.918 local terms energy: -228.228840 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -54.108 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -57.873 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1002.008572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.008572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.608572 (E_RNA) where: Base-Base interactions energy: -545.004 where: short stacking energy: -217.420 Base-Backbone interact. energy: -1.504 local terms energy: -261.100728 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -60.397 flat angles C4'-P-C4' energy: -56.901 flat angles P-C4'-P energy: -45.767 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1307.769086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.769086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.169086 (E_RNA) where: Base-Base interactions energy: -787.198 where: short stacking energy: -325.523 Base-Backbone interact. energy: -0.344 local terms energy: -327.626584 where: bonds (distance) C4'-P energy: -56.183 bonds (distance) P-C4' energy: -61.634 flat angles C4'-P-C4' energy: -67.296 flat angles P-C4'-P energy: -46.432 tors. eta vs tors. theta energy: -96.082 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1290.639398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.639398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.839398 (E_RNA) where: Base-Base interactions energy: -757.777 where: short stacking energy: -292.262 Base-Backbone interact. energy: -1.610 local terms energy: -331.452058 where: bonds (distance) C4'-P energy: -57.591 bonds (distance) P-C4' energy: -61.626 flat angles C4'-P-C4' energy: -69.162 flat angles P-C4'-P energy: -48.021 tors. eta vs tors. theta energy: -95.053 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1261.915322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.915322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.915322 (E_RNA) where: Base-Base interactions energy: -739.528 where: short stacking energy: -305.089 Base-Backbone interact. energy: -1.841 local terms energy: -322.546702 where: bonds (distance) C4'-P energy: -58.628 bonds (distance) P-C4' energy: -59.239 flat angles C4'-P-C4' energy: -61.503 flat angles P-C4'-P energy: -49.399 tors. eta vs tors. theta energy: -93.778 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1239.042307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.042307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.842307 (E_RNA) where: Base-Base interactions energy: -747.569 where: short stacking energy: -295.849 Base-Backbone interact. energy: -2.115 local terms energy: -293.158474 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -57.957 flat angles C4'-P-C4' energy: -65.404 flat angles P-C4'-P energy: -44.711 tors. eta vs tors. theta energy: -83.949 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1216.448874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.448874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.648874 (E_RNA) where: Base-Base interactions energy: -719.750 where: short stacking energy: -290.144 Base-Backbone interact. energy: -2.091 local terms energy: -294.808056 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -57.711 flat angles C4'-P-C4' energy: -63.703 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -82.225 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1142.240692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.240692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.640692 (E_RNA) where: Base-Base interactions energy: -677.498 where: short stacking energy: -267.413 Base-Backbone interact. energy: -1.114 local terms energy: -271.029643 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -61.372 flat angles P-C4'-P energy: -42.447 tors. eta vs tors. theta energy: -67.090 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1130.819929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.819929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.019929 (E_RNA) where: Base-Base interactions energy: -646.178 where: short stacking energy: -273.162 Base-Backbone interact. energy: -0.621 local terms energy: -284.221173 where: bonds (distance) C4'-P energy: -55.033 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -60.300 flat angles P-C4'-P energy: -46.787 tors. eta vs tors. theta energy: -72.814 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1068.492812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.492812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.292812 (E_RNA) where: Base-Base interactions energy: -623.594 where: short stacking energy: -254.815 Base-Backbone interact. energy: -1.906 local terms energy: -246.792368 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -58.443 flat angles C4'-P-C4' energy: -57.533 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -52.541 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -999.293448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.293448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.693448 (E_RNA) where: Base-Base interactions energy: -565.428 where: short stacking energy: -203.349 Base-Backbone interact. energy: -1.867 local terms energy: -239.398740 where: bonds (distance) C4'-P energy: -56.370 bonds (distance) P-C4' energy: -54.615 flat angles C4'-P-C4' energy: -58.094 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -994.025831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.025831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.825831 (E_RNA) where: Base-Base interactions energy: -560.417 where: short stacking energy: -215.989 Base-Backbone interact. energy: 4.901 local terms energy: -242.310032 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -55.865 flat angles C4'-P-C4' energy: -54.755 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1319.595055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.595055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.795055 (E_RNA) where: Base-Base interactions energy: -802.037 where: short stacking energy: -298.600 Base-Backbone interact. energy: 0.879 local terms energy: -318.636380 where: bonds (distance) C4'-P energy: -59.904 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -68.806 flat angles P-C4'-P energy: -48.444 tors. eta vs tors. theta energy: -86.876 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1280.868532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.868532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.268532 (E_RNA) where: Base-Base interactions energy: -744.353 where: short stacking energy: -319.236 Base-Backbone interact. energy: -1.846 local terms energy: -333.068772 where: bonds (distance) C4'-P energy: -52.503 bonds (distance) P-C4' energy: -66.433 flat angles C4'-P-C4' energy: -66.837 flat angles P-C4'-P energy: -49.776 tors. eta vs tors. theta energy: -97.520 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1277.086406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.086406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.286406 (E_RNA) where: Base-Base interactions energy: -755.092 where: short stacking energy: -318.210 Base-Backbone interact. energy: -1.612 local terms energy: -320.581904 where: bonds (distance) C4'-P energy: -54.171 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -69.701 flat angles P-C4'-P energy: -50.992 tors. eta vs tors. theta energy: -90.451 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1239.868371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.868371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.268371 (E_RNA) where: Base-Base interactions energy: -750.016 where: short stacking energy: -286.706 Base-Backbone interact. energy: -1.014 local terms energy: -296.238892 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -69.454 flat angles P-C4'-P energy: -45.043 tors. eta vs tors. theta energy: -80.670 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1217.050088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.050088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.250088 (E_RNA) where: Base-Base interactions energy: -738.082 where: short stacking energy: -301.762 Base-Backbone interact. energy: -0.922 local terms energy: -287.245992 where: bonds (distance) C4'-P energy: -57.624 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -67.322 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -91.458 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1130.838363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.838363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.438363 (E_RNA) where: Base-Base interactions energy: -647.681 where: short stacking energy: -280.219 Base-Backbone interact. energy: -1.818 local terms energy: -286.939952 where: bonds (distance) C4'-P energy: -49.546 bonds (distance) P-C4' energy: -52.546 flat angles C4'-P-C4' energy: -58.062 flat angles P-C4'-P energy: -43.835 tors. eta vs tors. theta energy: -82.951 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1137.336520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.336520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.136520 (E_RNA) where: Base-Base interactions energy: -640.834 where: short stacking energy: -249.212 Base-Backbone interact. energy: -1.848 local terms energy: -298.454064 where: bonds (distance) C4'-P energy: -55.056 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -68.345 flat angles P-C4'-P energy: -52.501 tors. eta vs tors. theta energy: -74.076 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1021.714072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.714072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.914072 (E_RNA) where: Base-Base interactions energy: -561.805 where: short stacking energy: -236.309 Base-Backbone interact. energy: -0.658 local terms energy: -268.451388 where: bonds (distance) C4'-P energy: -57.928 bonds (distance) P-C4' energy: -54.371 flat angles C4'-P-C4' energy: -63.940 flat angles P-C4'-P energy: -43.145 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1079.333163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.333163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.933163 (E_RNA) where: Base-Base interactions energy: -634.176 where: short stacking energy: -252.683 Base-Backbone interact. energy: -1.764 local terms energy: -248.993283 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -58.813 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1000.313504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.313504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.313504 (E_RNA) where: Base-Base interactions energy: -555.948 where: short stacking energy: -218.990 Base-Backbone interact. energy: -1.451 local terms energy: -244.915102 where: bonds (distance) C4'-P energy: -50.975 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -54.727 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1313.966253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.966253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.966253 (E_RNA) where: Base-Base interactions energy: -782.161 where: short stacking energy: -313.928 Base-Backbone interact. energy: -1.534 local terms energy: -332.271036 where: bonds (distance) C4'-P energy: -57.585 bonds (distance) P-C4' energy: -63.852 flat angles C4'-P-C4' energy: -70.556 flat angles P-C4'-P energy: -48.545 tors. eta vs tors. theta energy: -91.733 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1294.274685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.274685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.074685 (E_RNA) where: Base-Base interactions energy: -759.204 where: short stacking energy: -307.883 Base-Backbone interact. energy: -1.698 local terms energy: -337.172520 where: bonds (distance) C4'-P energy: -56.524 bonds (distance) P-C4' energy: -68.333 flat angles C4'-P-C4' energy: -73.103 flat angles P-C4'-P energy: -46.673 tors. eta vs tors. theta energy: -92.540 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1282.277779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.277779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.077779 (E_RNA) where: Base-Base interactions energy: -754.158 where: short stacking energy: -319.092 Base-Backbone interact. energy: -1.146 local terms energy: -330.773797 where: bonds (distance) C4'-P energy: -62.797 bonds (distance) P-C4' energy: -61.623 flat angles C4'-P-C4' energy: -71.306 flat angles P-C4'-P energy: -41.909 tors. eta vs tors. theta energy: -93.139 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1242.909412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.909412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.909412 (E_RNA) where: Base-Base interactions energy: -725.454 where: short stacking energy: -295.611 Base-Backbone interact. energy: -1.653 local terms energy: -317.802002 where: bonds (distance) C4'-P energy: -58.419 bonds (distance) P-C4' energy: -55.156 flat angles C4'-P-C4' energy: -68.832 flat angles P-C4'-P energy: -47.962 tors. eta vs tors. theta energy: -87.433 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1205.198987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.198987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.198987 (E_RNA) where: Base-Base interactions energy: -701.728 where: short stacking energy: -286.759 Base-Backbone interact. energy: -1.460 local terms energy: -304.010732 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -65.693 flat angles C4'-P-C4' energy: -68.497 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -83.666 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1118.217009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.217009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.417009 (E_RNA) where: Base-Base interactions energy: -634.962 where: short stacking energy: -255.034 Base-Backbone interact. energy: 2.178 local terms energy: -285.632924 where: bonds (distance) C4'-P energy: -57.538 bonds (distance) P-C4' energy: -55.455 flat angles C4'-P-C4' energy: -61.652 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -74.478 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1110.740304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.740304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.540304 (E_RNA) where: Base-Base interactions energy: -648.268 where: short stacking energy: -253.042 Base-Backbone interact. energy: 0.987 local terms energy: -276.258973 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -64.284 flat angles P-C4'-P energy: -39.997 tors. eta vs tors. theta energy: -69.893 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1009.710282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.710282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.110282 (E_RNA) where: Base-Base interactions energy: -565.070 where: short stacking energy: -221.320 Base-Backbone interact. energy: -1.236 local terms energy: -250.804251 where: bonds (distance) C4'-P energy: -58.945 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -54.781 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1052.095514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.095514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.295514 (E_RNA) where: Base-Base interactions energy: -615.076 where: short stacking energy: -234.724 Base-Backbone interact. energy: 3.724 local terms energy: -249.943892 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -62.922 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -70.880 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1008.738773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.738773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.138773 (E_RNA) where: Base-Base interactions energy: -555.398 where: short stacking energy: -219.136 Base-Backbone interact. energy: -1.226 local terms energy: -259.515380 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -55.578 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -60.511 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1322.899030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.899030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.899030 (E_RNA) where: Base-Base interactions energy: -799.497 where: short stacking energy: -310.956 Base-Backbone interact. energy: -1.865 local terms energy: -323.536494 where: bonds (distance) C4'-P energy: -54.868 bonds (distance) P-C4' energy: -64.977 flat angles C4'-P-C4' energy: -65.349 flat angles P-C4'-P energy: -49.344 tors. eta vs tors. theta energy: -88.998 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1267.881520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.881520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.081520 (E_RNA) where: Base-Base interactions energy: -745.517 where: short stacking energy: -301.393 Base-Backbone interact. energy: -0.584 local terms energy: -330.980569 where: bonds (distance) C4'-P energy: -67.174 bonds (distance) P-C4' energy: -59.496 flat angles C4'-P-C4' energy: -63.799 flat angles P-C4'-P energy: -51.203 tors. eta vs tors. theta energy: -89.308 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1270.656395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.656395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.856395 (E_RNA) where: Base-Base interactions energy: -755.937 where: short stacking energy: -317.046 Base-Backbone interact. energy: -0.325 local terms energy: -314.594746 where: bonds (distance) C4'-P energy: -58.864 bonds (distance) P-C4' energy: -59.792 flat angles C4'-P-C4' energy: -60.806 flat angles P-C4'-P energy: -46.637 tors. eta vs tors. theta energy: -88.496 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1219.344947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.344947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.544947 (E_RNA) where: Base-Base interactions energy: -708.688 where: short stacking energy: -286.238 Base-Backbone interact. energy: 1.215 local terms energy: -312.072106 where: bonds (distance) C4'-P energy: -55.419 bonds (distance) P-C4' energy: -59.625 flat angles C4'-P-C4' energy: -66.236 flat angles P-C4'-P energy: -48.454 tors. eta vs tors. theta energy: -82.339 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1194.631476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.631476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.831476 (E_RNA) where: Base-Base interactions energy: -700.904 where: short stacking energy: -290.084 Base-Backbone interact. energy: -2.249 local terms energy: -291.677960 where: bonds (distance) C4'-P energy: -62.199 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -57.388 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -86.805 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1155.716991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.716991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.916991 (E_RNA) where: Base-Base interactions energy: -667.262 where: short stacking energy: -262.767 Base-Backbone interact. energy: 1.672 local terms energy: -290.326251 where: bonds (distance) C4'-P energy: -55.195 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -62.266 flat angles P-C4'-P energy: -46.456 tors. eta vs tors. theta energy: -75.933 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1141.550335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.550335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.950335 (E_RNA) where: Base-Base interactions energy: -668.210 where: short stacking energy: -264.667 Base-Backbone interact. energy: -1.561 local terms energy: -279.178833 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -63.719 flat angles P-C4'-P energy: -45.658 tors. eta vs tors. theta energy: -76.827 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1035.135224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.135224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.135224 (E_RNA) where: Base-Base interactions energy: -593.600 where: short stacking energy: -230.080 Base-Backbone interact. energy: -2.110 local terms energy: -241.424822 where: bonds (distance) C4'-P energy: -57.712 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1020.505773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.505773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.705773 (E_RNA) where: Base-Base interactions energy: -591.981 where: short stacking energy: -220.068 Base-Backbone interact. energy: -1.317 local terms energy: -227.407754 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -992.828410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.828410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.428410 (E_RNA) where: Base-Base interactions energy: -540.136 where: short stacking energy: -200.032 Base-Backbone interact. energy: 0.888 local terms energy: -268.181087 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -61.175 flat angles C4'-P-C4' energy: -57.071 flat angles P-C4'-P energy: -46.229 tors. eta vs tors. theta energy: -57.842 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1303.118080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.118080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.518080 (E_RNA) where: Base-Base interactions energy: -769.345 where: short stacking energy: -314.363 Base-Backbone interact. energy: 2.399 local terms energy: -334.572640 where: bonds (distance) C4'-P energy: -56.243 bonds (distance) P-C4' energy: -56.646 flat angles C4'-P-C4' energy: -76.597 flat angles P-C4'-P energy: -48.708 tors. eta vs tors. theta energy: -96.379 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1302.999911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.999911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.999911 (E_RNA) where: Base-Base interactions energy: -770.596 where: short stacking energy: -314.504 Base-Backbone interact. energy: -2.490 local terms energy: -331.914069 where: bonds (distance) C4'-P energy: -61.985 bonds (distance) P-C4' energy: -65.351 flat angles C4'-P-C4' energy: -69.127 flat angles P-C4'-P energy: -45.715 tors. eta vs tors. theta energy: -89.735 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1270.303026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.303026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.503026 (E_RNA) where: Base-Base interactions energy: -752.137 where: short stacking energy: -308.122 Base-Backbone interact. energy: -0.798 local terms energy: -317.568447 where: bonds (distance) C4'-P energy: -60.670 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -71.560 flat angles P-C4'-P energy: -42.068 tors. eta vs tors. theta energy: -92.186 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1229.451590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.451590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.451590 (E_RNA) where: Base-Base interactions energy: -722.809 where: short stacking energy: -276.762 Base-Backbone interact. energy: -0.576 local terms energy: -308.065636 where: bonds (distance) C4'-P energy: -59.832 bonds (distance) P-C4' energy: -55.565 flat angles C4'-P-C4' energy: -58.463 flat angles P-C4'-P energy: -55.499 tors. eta vs tors. theta energy: -78.708 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1169.441875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.441875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.641875 (E_RNA) where: Base-Base interactions energy: -660.206 where: short stacking energy: -266.696 Base-Backbone interact. energy: 0.368 local terms energy: -309.803682 where: bonds (distance) C4'-P energy: -57.217 bonds (distance) P-C4' energy: -65.433 flat angles C4'-P-C4' energy: -71.496 flat angles P-C4'-P energy: -42.018 tors. eta vs tors. theta energy: -73.639 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1209.158168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.158168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.758168 (E_RNA) where: Base-Base interactions energy: -721.092 where: short stacking energy: -294.782 Base-Backbone interact. energy: -1.358 local terms energy: -292.307952 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -67.506 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -89.160 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1135.829224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.829224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.029224 (E_RNA) where: Base-Base interactions energy: -687.907 where: short stacking energy: -279.326 Base-Backbone interact. energy: -1.997 local terms energy: -246.124680 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -75.347 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1095.533639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.533639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.333639 (E_RNA) where: Base-Base interactions energy: -631.331 where: short stacking energy: -237.043 Base-Backbone interact. energy: -1.431 local terms energy: -266.571268 where: bonds (distance) C4'-P energy: -51.442 bonds (distance) P-C4' energy: -49.024 flat angles C4'-P-C4' energy: -60.777 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -68.687 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1039.783311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.783311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.783311 (E_RNA) where: Base-Base interactions energy: -601.277 where: short stacking energy: -236.105 Base-Backbone interact. energy: -1.051 local terms energy: -239.455447 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -53.275 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -55.166 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -973.814331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.814331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.014331 (E_RNA) where: Base-Base interactions energy: -539.008 where: short stacking energy: -213.816 Base-Backbone interact. energy: -0.296 local terms energy: -243.710615 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -59.163 flat angles P-C4'-P energy: -46.352 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1300.654659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.654659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.654659 (E_RNA) where: Base-Base interactions energy: -779.529 where: short stacking energy: -338.669 Base-Backbone interact. energy: 0.148 local terms energy: -323.273726 where: bonds (distance) C4'-P energy: -52.945 bonds (distance) P-C4' energy: -62.184 flat angles C4'-P-C4' energy: -62.370 flat angles P-C4'-P energy: -54.393 tors. eta vs tors. theta energy: -91.381 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1267.238093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.238093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.438093 (E_RNA) where: Base-Base interactions energy: -755.823 where: short stacking energy: -300.833 Base-Backbone interact. energy: -1.472 local terms energy: -310.143279 where: bonds (distance) C4'-P energy: -59.628 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -73.999 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -87.668 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1251.795942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.795942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.195942 (E_RNA) where: Base-Base interactions energy: -747.723 where: short stacking energy: -293.948 Base-Backbone interact. energy: -2.166 local terms energy: -309.306713 where: bonds (distance) C4'-P energy: -60.607 bonds (distance) P-C4' energy: -54.983 flat angles C4'-P-C4' energy: -62.269 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -91.688 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1251.072230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.072230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.072230 (E_RNA) where: Base-Base interactions energy: -750.598 where: short stacking energy: -305.572 Base-Backbone interact. energy: 2.460 local terms energy: -304.933842 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -60.242 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -42.920 tors. eta vs tors. theta energy: -94.843 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1208.628277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.628277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.628277 (E_RNA) where: Base-Base interactions energy: -708.423 where: short stacking energy: -285.426 Base-Backbone interact. energy: -1.767 local terms energy: -300.437551 where: bonds (distance) C4'-P energy: -52.303 bonds (distance) P-C4' energy: -60.911 flat angles C4'-P-C4' energy: -68.565 flat angles P-C4'-P energy: -40.923 tors. eta vs tors. theta energy: -77.736 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1144.830279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.830279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.830279 (E_RNA) where: Base-Base interactions energy: -682.136 where: short stacking energy: -261.555 Base-Backbone interact. energy: -0.210 local terms energy: -264.484448 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -59.952 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -62.875 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1132.819605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.819605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.819605 (E_RNA) where: Base-Base interactions energy: -643.792 where: short stacking energy: -256.922 Base-Backbone interact. energy: -0.734 local terms energy: -290.294346 where: bonds (distance) C4'-P energy: -52.106 bonds (distance) P-C4' energy: -56.436 flat angles C4'-P-C4' energy: -59.559 flat angles P-C4'-P energy: -50.185 tors. eta vs tors. theta energy: -72.009 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1096.530570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.530570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.930570 (E_RNA) where: Base-Base interactions energy: -645.210 where: short stacking energy: -267.129 Base-Backbone interact. energy: 1.784 local terms energy: -260.504636 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -43.964 tors. eta vs tors. theta energy: -73.193 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1023.477610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.477610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.877610 (E_RNA) where: Base-Base interactions energy: -595.703 where: short stacking energy: -227.486 Base-Backbone interact. energy: -1.817 local terms energy: -233.357286 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -58.029 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -984.259085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.259085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.059085 (E_RNA) where: Base-Base interactions energy: -541.911 where: short stacking energy: -211.017 Base-Backbone interact. energy: -1.256 local terms energy: -244.892059 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -67.802 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1302.081220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.081220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.881220 (E_RNA) where: Base-Base interactions energy: -771.045 where: short stacking energy: -323.559 Base-Backbone interact. energy: 0.190 local terms energy: -335.026124 where: bonds (distance) C4'-P energy: -54.532 bonds (distance) P-C4' energy: -59.685 flat angles C4'-P-C4' energy: -70.957 flat angles P-C4'-P energy: -48.341 tors. eta vs tors. theta energy: -101.511 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1273.465880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.465880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.865880 (E_RNA) where: Base-Base interactions energy: -750.095 where: short stacking energy: -300.218 Base-Backbone interact. energy: -1.324 local terms energy: -320.447118 where: bonds (distance) C4'-P energy: -68.127 bonds (distance) P-C4' energy: -55.018 flat angles C4'-P-C4' energy: -68.211 flat angles P-C4'-P energy: -48.920 tors. eta vs tors. theta energy: -80.171 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1285.675164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.675164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.075164 (E_RNA) where: Base-Base interactions energy: -773.458 where: short stacking energy: -296.679 Base-Backbone interact. energy: -0.194 local terms energy: -310.422990 where: bonds (distance) C4'-P energy: -54.765 bonds (distance) P-C4' energy: -58.602 flat angles C4'-P-C4' energy: -66.885 flat angles P-C4'-P energy: -46.943 tors. eta vs tors. theta energy: -83.228 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1215.003839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.003839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.403839 (E_RNA) where: Base-Base interactions energy: -732.005 where: short stacking energy: -293.191 Base-Backbone interact. energy: 0.725 local terms energy: -291.123364 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -63.754 flat angles P-C4'-P energy: -44.641 tors. eta vs tors. theta energy: -79.780 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1195.355788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.355788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.755788 (E_RNA) where: Base-Base interactions energy: -710.054 where: short stacking energy: -268.912 Base-Backbone interact. energy: -0.890 local terms energy: -291.811313 where: bonds (distance) C4'-P energy: -63.555 bonds (distance) P-C4' energy: -54.913 flat angles C4'-P-C4' energy: -56.734 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -84.680 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1194.188985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.188985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.988985 (E_RNA) where: Base-Base interactions energy: -696.736 where: short stacking energy: -281.667 Base-Backbone interact. energy: -2.469 local terms energy: -298.784651 where: bonds (distance) C4'-P energy: -57.109 bonds (distance) P-C4' energy: -58.648 flat angles C4'-P-C4' energy: -63.066 flat angles P-C4'-P energy: -46.158 tors. eta vs tors. theta energy: -73.803 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1121.771097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.771097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.171097 (E_RNA) where: Base-Base interactions energy: -664.177 where: short stacking energy: -258.944 Base-Backbone interact. energy: -0.875 local terms energy: -264.119103 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -41.988 tors. eta vs tors. theta energy: -70.803 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1079.989544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.989544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.789544 (E_RNA) where: Base-Base interactions energy: -623.272 where: short stacking energy: -245.793 Base-Backbone interact. energy: -1.441 local terms energy: -259.076613 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -56.376 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -65.647 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1003.965339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.965339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.765339 (E_RNA) where: Base-Base interactions energy: -567.911 where: short stacking energy: -219.608 Base-Backbone interact. energy: 0.769 local terms energy: -240.622742 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -66.547 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -60.509 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -989.487934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.487934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.487934 (E_RNA) where: Base-Base interactions energy: -549.236 where: short stacking energy: -210.338 Base-Backbone interact. energy: 0.487 local terms energy: -242.739322 where: bonds (distance) C4'-P energy: -54.085 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -58.630 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1288.840647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.840647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.240647 (E_RNA) where: Base-Base interactions energy: -764.837 where: short stacking energy: -318.895 Base-Backbone interact. energy: 0.395 local terms energy: -331.798536 where: bonds (distance) C4'-P energy: -60.755 bonds (distance) P-C4' energy: -65.672 flat angles C4'-P-C4' energy: -67.934 flat angles P-C4'-P energy: -44.130 tors. eta vs tors. theta energy: -93.307 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1296.997672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.997672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.797672 (E_RNA) where: Base-Base interactions energy: -786.696 where: short stacking energy: -306.420 Base-Backbone interact. energy: -0.770 local terms energy: -313.332003 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -59.675 flat angles C4'-P-C4' energy: -72.523 flat angles P-C4'-P energy: -42.645 tors. eta vs tors. theta energy: -86.220 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1257.218669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.218669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.618669 (E_RNA) where: Base-Base interactions energy: -741.086 where: short stacking energy: -309.596 Base-Backbone interact. energy: -1.486 local terms energy: -322.046738 where: bonds (distance) C4'-P energy: -53.559 bonds (distance) P-C4' energy: -65.071 flat angles C4'-P-C4' energy: -65.924 flat angles P-C4'-P energy: -51.077 tors. eta vs tors. theta energy: -86.415 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1261.261280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.261280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.861280 (E_RNA) where: Base-Base interactions energy: -763.811 where: short stacking energy: -306.568 Base-Backbone interact. energy: -1.337 local terms energy: -301.713101 where: bonds (distance) C4'-P energy: -58.449 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -64.536 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -89.556 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1246.440985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.440985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.440985 (E_RNA) where: Base-Base interactions energy: -749.936 where: short stacking energy: -300.043 Base-Backbone interact. energy: -0.468 local terms energy: -298.036830 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -55.585 flat angles C4'-P-C4' energy: -65.884 flat angles P-C4'-P energy: -45.232 tors. eta vs tors. theta energy: -86.148 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1151.707707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.707707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.907707 (E_RNA) where: Base-Base interactions energy: -694.783 where: short stacking energy: -266.382 Base-Backbone interact. energy: 0.826 local terms energy: -266.950945 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -57.852 flat angles C4'-P-C4' energy: -58.574 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -69.279 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1104.816440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.816440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.016440 (E_RNA) where: Base-Base interactions energy: -639.165 where: short stacking energy: -263.120 Base-Backbone interact. energy: -0.964 local terms energy: -273.887524 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -56.331 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -79.400 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1083.082722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.082722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.482722 (E_RNA) where: Base-Base interactions energy: -635.231 where: short stacking energy: -264.678 Base-Backbone interact. energy: 0.187 local terms energy: -255.438030 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -45.975 tors. eta vs tors. theta energy: -68.392 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1018.942224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.942224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.742224 (E_RNA) where: Base-Base interactions energy: -596.433 where: short stacking energy: -233.758 Base-Backbone interact. energy: 1.892 local terms energy: -228.200768 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -41.482 tors. eta vs tors. theta energy: -52.898 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1003.232473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.232473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.432473 (E_RNA) where: Base-Base interactions energy: -557.683 where: short stacking energy: -215.492 Base-Backbone interact. energy: -2.503 local terms energy: -261.246225 where: bonds (distance) C4'-P energy: -51.332 bonds (distance) P-C4' energy: -61.410 flat angles C4'-P-C4' energy: -58.505 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1298.332096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.332096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.732096 (E_RNA) where: Base-Base interactions energy: -765.625 where: short stacking energy: -331.902 Base-Backbone interact. energy: -1.373 local terms energy: -329.734382 where: bonds (distance) C4'-P energy: -62.899 bonds (distance) P-C4' energy: -61.991 flat angles C4'-P-C4' energy: -68.032 flat angles P-C4'-P energy: -43.858 tors. eta vs tors. theta energy: -92.954 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1303.577147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.577147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.777147 (E_RNA) where: Base-Base interactions energy: -770.714 where: short stacking energy: -314.257 Base-Backbone interact. energy: 0.272 local terms energy: -333.334961 where: bonds (distance) C4'-P energy: -57.392 bonds (distance) P-C4' energy: -61.777 flat angles C4'-P-C4' energy: -73.717 flat angles P-C4'-P energy: -44.441 tors. eta vs tors. theta energy: -96.008 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1271.070913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.070913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.070913 (E_RNA) where: Base-Base interactions energy: -760.759 where: short stacking energy: -305.351 Base-Backbone interact. energy: -1.049 local terms energy: -311.263149 where: bonds (distance) C4'-P energy: -55.766 bonds (distance) P-C4' energy: -50.474 flat angles C4'-P-C4' energy: -60.559 flat angles P-C4'-P energy: -51.093 tors. eta vs tors. theta energy: -93.371 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1252.111654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.111654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.911654 (E_RNA) where: Base-Base interactions energy: -753.432 where: short stacking energy: -302.558 Base-Backbone interact. energy: 0.799 local terms energy: -303.279349 where: bonds (distance) C4'-P energy: -53.509 bonds (distance) P-C4' energy: -63.603 flat angles C4'-P-C4' energy: -58.823 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -86.197 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1233.801588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.801588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.601588 (E_RNA) where: Base-Base interactions energy: -738.168 where: short stacking energy: -308.113 Base-Backbone interact. energy: 0.526 local terms energy: -299.959362 where: bonds (distance) C4'-P energy: -54.325 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -70.141 flat angles P-C4'-P energy: -47.589 tors. eta vs tors. theta energy: -80.314 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1134.159560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.159560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.759560 (E_RNA) where: Base-Base interactions energy: -639.787 where: short stacking energy: -268.808 Base-Backbone interact. energy: 2.505 local terms energy: -302.478329 where: bonds (distance) C4'-P energy: -59.113 bonds (distance) P-C4' energy: -60.217 flat angles C4'-P-C4' energy: -67.476 flat angles P-C4'-P energy: -43.657 tors. eta vs tors. theta energy: -72.015 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1090.773157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.773157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.373157 (E_RNA) where: Base-Base interactions energy: -606.278 where: short stacking energy: -250.444 Base-Backbone interact. energy: -1.229 local terms energy: -288.866007 where: bonds (distance) C4'-P energy: -58.587 bonds (distance) P-C4' energy: -55.027 flat angles C4'-P-C4' energy: -63.674 flat angles P-C4'-P energy: -40.730 tors. eta vs tors. theta energy: -70.848 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1042.868905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.868905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.868905 (E_RNA) where: Base-Base interactions energy: -592.814 where: short stacking energy: -245.589 Base-Backbone interact. energy: 1.030 local terms energy: -253.084834 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -58.121 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -59.003 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1021.507976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.507976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.507976 (E_RNA) where: Base-Base interactions energy: -588.231 where: short stacking energy: -236.239 Base-Backbone interact. energy: -1.004 local terms energy: -234.272761 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -49.356 flat angles C4'-P-C4' energy: -58.350 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1020.251261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.251261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.451261 (E_RNA) where: Base-Base interactions energy: -586.846 where: short stacking energy: -228.324 Base-Backbone interact. energy: -0.402 local terms energy: -242.203141 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -58.534 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -65.355 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1295.431903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.431903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.631903 (E_RNA) where: Base-Base interactions energy: -766.365 where: short stacking energy: -316.863 Base-Backbone interact. energy: -1.208 local terms energy: -328.058422 where: bonds (distance) C4'-P energy: -64.038 bonds (distance) P-C4' energy: -59.088 flat angles C4'-P-C4' energy: -58.443 flat angles P-C4'-P energy: -50.512 tors. eta vs tors. theta energy: -95.977 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1276.569407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.569407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.969407 (E_RNA) where: Base-Base interactions energy: -745.447 where: short stacking energy: -309.312 Base-Backbone interact. energy: -1.374 local terms energy: -328.147887 where: bonds (distance) C4'-P energy: -67.169 bonds (distance) P-C4' energy: -64.341 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -46.938 tors. eta vs tors. theta energy: -89.356 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1279.953670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.953670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.953670 (E_RNA) where: Base-Base interactions energy: -752.837 where: short stacking energy: -314.601 Base-Backbone interact. energy: -2.239 local terms energy: -326.878427 where: bonds (distance) C4'-P energy: -52.604 bonds (distance) P-C4' energy: -62.092 flat angles C4'-P-C4' energy: -73.053 flat angles P-C4'-P energy: -47.021 tors. eta vs tors. theta energy: -92.108 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1232.475498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.475498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.275498 (E_RNA) where: Base-Base interactions energy: -731.606 where: short stacking energy: -281.432 Base-Backbone interact. energy: -1.087 local terms energy: -303.582061 where: bonds (distance) C4'-P energy: -54.947 bonds (distance) P-C4' energy: -54.922 flat angles C4'-P-C4' energy: -63.030 flat angles P-C4'-P energy: -47.655 tors. eta vs tors. theta energy: -83.028 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1228.095226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.095226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.495226 (E_RNA) where: Base-Base interactions energy: -737.651 where: short stacking energy: -293.869 Base-Backbone interact. energy: -2.185 local terms energy: -295.658780 where: bonds (distance) C4'-P energy: -54.799 bonds (distance) P-C4' energy: -52.674 flat angles C4'-P-C4' energy: -60.522 flat angles P-C4'-P energy: -46.490 tors. eta vs tors. theta energy: -81.173 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1132.404950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.404950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.604950 (E_RNA) where: Base-Base interactions energy: -657.386 where: short stacking energy: -275.055 Base-Backbone interact. energy: -1.568 local terms energy: -273.651222 where: bonds (distance) C4'-P energy: -52.366 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -61.931 flat angles P-C4'-P energy: -41.451 tors. eta vs tors. theta energy: -73.564 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1146.479869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.479869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.479869 (E_RNA) where: Base-Base interactions energy: -668.015 where: short stacking energy: -276.039 Base-Backbone interact. energy: 0.098 local terms energy: -280.563236 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -58.205 flat angles P-C4'-P energy: -46.202 tors. eta vs tors. theta energy: -75.706 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1033.405581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.405581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.005581 (E_RNA) where: Base-Base interactions energy: -597.635 where: short stacking energy: -244.399 Base-Backbone interact. energy: -3.786 local terms energy: -237.584864 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -66.559 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -981.566470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.566470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.966470 (E_RNA) where: Base-Base interactions energy: -514.390 where: short stacking energy: -194.660 Base-Backbone interact. energy: -2.387 local terms energy: -263.189320 where: bonds (distance) C4'-P energy: -58.185 bonds (distance) P-C4' energy: -55.050 flat angles C4'-P-C4' energy: -64.120 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -978.442789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.442789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.842789 (E_RNA) where: Base-Base interactions energy: -543.070 where: short stacking energy: -219.654 Base-Backbone interact. energy: -1.363 local terms energy: -241.410431 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -53.567 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -59.745 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1299.984351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.984351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.984351 (E_RNA) where: Base-Base interactions energy: -775.207 where: short stacking energy: -308.758 Base-Backbone interact. energy: -1.813 local terms energy: -324.964090 where: bonds (distance) C4'-P energy: -57.899 bonds (distance) P-C4' energy: -63.839 flat angles C4'-P-C4' energy: -71.917 flat angles P-C4'-P energy: -46.773 tors. eta vs tors. theta energy: -84.536 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1277.959611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.959611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.959611 (E_RNA) where: Base-Base interactions energy: -751.204 where: short stacking energy: -326.863 Base-Backbone interact. energy: -0.417 local terms energy: -328.338149 where: bonds (distance) C4'-P energy: -64.047 bonds (distance) P-C4' energy: -49.561 flat angles C4'-P-C4' energy: -71.047 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -105.020 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1293.255021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.255021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.655021 (E_RNA) where: Base-Base interactions energy: -774.665 where: short stacking energy: -308.749 Base-Backbone interact. energy: -1.148 local terms energy: -315.841635 where: bonds (distance) C4'-P energy: -56.782 bonds (distance) P-C4' energy: -58.027 flat angles C4'-P-C4' energy: -66.989 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -96.580 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1228.715624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.715624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.115624 (E_RNA) where: Base-Base interactions energy: -725.576 where: short stacking energy: -297.051 Base-Backbone interact. energy: -1.020 local terms energy: -309.519965 where: bonds (distance) C4'-P energy: -57.709 bonds (distance) P-C4' energy: -55.156 flat angles C4'-P-C4' energy: -63.221 flat angles P-C4'-P energy: -45.688 tors. eta vs tors. theta energy: -87.746 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1222.452216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.452216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.652216 (E_RNA) where: Base-Base interactions energy: -727.940 where: short stacking energy: -299.797 Base-Backbone interact. energy: -1.350 local terms energy: -293.362269 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -52.491 flat angles C4'-P-C4' energy: -63.651 flat angles P-C4'-P energy: -41.752 tors. eta vs tors. theta energy: -87.386 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1154.729839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.729839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.129839 (E_RNA) where: Base-Base interactions energy: -669.987 where: short stacking energy: -271.871 Base-Backbone interact. energy: 0.241 local terms energy: -283.382950 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -46.125 tors. eta vs tors. theta energy: -81.352 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1123.555064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.555064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.355064 (E_RNA) where: Base-Base interactions energy: -650.903 where: short stacking energy: -238.991 Base-Backbone interact. energy: -2.774 local terms energy: -273.678599 where: bonds (distance) C4'-P energy: -53.813 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -68.040 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -69.112 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1025.296668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.296668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.496668 (E_RNA) where: Base-Base interactions energy: -590.693 where: short stacking energy: -225.126 Base-Backbone interact. energy: 1.499 local terms energy: -236.302712 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -67.015 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1037.209180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.209180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.209180 (E_RNA) where: Base-Base interactions energy: -596.367 where: short stacking energy: -252.122 Base-Backbone interact. energy: 5.555 local terms energy: -248.397889 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -38.447 tors. eta vs tors. theta energy: -69.321 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1018.866692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.866692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.066692 (E_RNA) where: Base-Base interactions energy: -598.943 where: short stacking energy: -250.506 Base-Backbone interact. energy: 0.050 local terms energy: -229.173577 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -63.504 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1309.966633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.966633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.366633 (E_RNA) where: Base-Base interactions energy: -781.085 where: short stacking energy: -312.361 Base-Backbone interact. energy: -0.888 local terms energy: -326.392660 where: bonds (distance) C4'-P energy: -64.516 bonds (distance) P-C4' energy: -58.218 flat angles C4'-P-C4' energy: -67.832 flat angles P-C4'-P energy: -47.986 tors. eta vs tors. theta energy: -87.840 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1308.599596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.599596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.799596 (E_RNA) where: Base-Base interactions energy: -780.141 where: short stacking energy: -321.701 Base-Backbone interact. energy: -1.675 local terms energy: -326.984334 where: bonds (distance) C4'-P energy: -56.929 bonds (distance) P-C4' energy: -59.922 flat angles C4'-P-C4' energy: -67.510 flat angles P-C4'-P energy: -52.032 tors. eta vs tors. theta energy: -90.590 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1258.861568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.861568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.261568 (E_RNA) where: Base-Base interactions energy: -730.791 where: short stacking energy: -309.794 Base-Backbone interact. energy: 0.123 local terms energy: -326.593308 where: bonds (distance) C4'-P energy: -59.653 bonds (distance) P-C4' energy: -59.034 flat angles C4'-P-C4' energy: -69.447 flat angles P-C4'-P energy: -39.729 tors. eta vs tors. theta energy: -98.731 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1236.250456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.250456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.050456 (E_RNA) where: Base-Base interactions energy: -728.382 where: short stacking energy: -284.123 Base-Backbone interact. energy: -1.220 local terms energy: -310.447933 where: bonds (distance) C4'-P energy: -50.692 bonds (distance) P-C4' energy: -59.837 flat angles C4'-P-C4' energy: -69.339 flat angles P-C4'-P energy: -44.623 tors. eta vs tors. theta energy: -85.956 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1200.425439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.425439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.825439 (E_RNA) where: Base-Base interactions energy: -711.693 where: short stacking energy: -284.712 Base-Backbone interact. energy: 0.434 local terms energy: -287.566560 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -59.235 flat angles C4'-P-C4' energy: -58.424 flat angles P-C4'-P energy: -41.641 tors. eta vs tors. theta energy: -79.877 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1151.383079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.383079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.783079 (E_RNA) where: Base-Base interactions energy: -661.156 where: short stacking energy: -262.043 Base-Backbone interact. energy: -1.316 local terms energy: -296.311660 where: bonds (distance) C4'-P energy: -61.190 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -72.144 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -77.395 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1104.419500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.419500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.419500 (E_RNA) where: Base-Base interactions energy: -651.105 where: short stacking energy: -267.877 Base-Backbone interact. energy: 1.265 local terms energy: -256.579441 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -69.026 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -61.046 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1049.973925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.973925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.173925 (E_RNA) where: Base-Base interactions energy: -606.476 where: short stacking energy: -233.167 Base-Backbone interact. energy: -0.126 local terms energy: -243.571620 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -52.856 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -58.041 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1014.106655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.106655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.906655 (E_RNA) where: Base-Base interactions energy: -587.959 where: short stacking energy: -239.918 Base-Backbone interact. energy: 0.695 local terms energy: -230.642293 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -54.547 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -56.901 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1003.240216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.240216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.640216 (E_RNA) where: Base-Base interactions energy: -570.251 where: short stacking energy: -227.891 Base-Backbone interact. energy: 1.559 local terms energy: -241.947771 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -54.793 flat angles C4'-P-C4' energy: -57.848 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -53.125 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1334.317726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.317726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.517726 (E_RNA) where: Base-Base interactions energy: -805.587 where: short stacking energy: -319.499 Base-Backbone interact. energy: -1.695 local terms energy: -327.235635 where: bonds (distance) C4'-P energy: -62.208 bonds (distance) P-C4' energy: -53.730 flat angles C4'-P-C4' energy: -68.800 flat angles P-C4'-P energy: -52.854 tors. eta vs tors. theta energy: -89.643 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1297.376462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.376462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.176462 (E_RNA) where: Base-Base interactions energy: -793.236 where: short stacking energy: -315.459 Base-Backbone interact. energy: -1.343 local terms energy: -306.597314 where: bonds (distance) C4'-P energy: -57.082 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -65.740 flat angles P-C4'-P energy: -45.816 tors. eta vs tors. theta energy: -91.305 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1252.356844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.356844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.956844 (E_RNA) where: Base-Base interactions energy: -740.712 where: short stacking energy: -297.920 Base-Backbone interact. energy: -1.085 local terms energy: -316.159657 where: bonds (distance) C4'-P energy: -53.547 bonds (distance) P-C4' energy: -56.389 flat angles C4'-P-C4' energy: -75.862 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -89.046 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1220.779143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.779143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.979143 (E_RNA) where: Base-Base interactions energy: -714.809 where: short stacking energy: -301.383 Base-Backbone interact. energy: -0.493 local terms energy: -305.677111 where: bonds (distance) C4'-P energy: -55.904 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -63.111 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -96.506 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1199.136909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.136909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.336909 (E_RNA) where: Base-Base interactions energy: -689.481 where: short stacking energy: -281.983 Base-Backbone interact. energy: -3.269 local terms energy: -306.587448 where: bonds (distance) C4'-P energy: -68.865 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -61.001 flat angles P-C4'-P energy: -48.436 tors. eta vs tors. theta energy: -80.246 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1166.621195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.621195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.621195 (E_RNA) where: Base-Base interactions energy: -684.814 where: short stacking energy: -285.380 Base-Backbone interact. energy: 1.305 local terms energy: -285.113167 where: bonds (distance) C4'-P energy: -52.542 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -48.285 tors. eta vs tors. theta energy: -79.636 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1080.302893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.302893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.702893 (E_RNA) where: Base-Base interactions energy: -614.138 where: short stacking energy: -251.942 Base-Backbone interact. energy: 0.385 local terms energy: -264.950134 where: bonds (distance) C4'-P energy: -50.500 bonds (distance) P-C4' energy: -52.201 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -62.147 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1073.747095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.747095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.147095 (E_RNA) where: Base-Base interactions energy: -613.336 where: short stacking energy: -244.135 Base-Backbone interact. energy: -1.897 local terms energy: -256.913734 where: bonds (distance) C4'-P energy: -59.121 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -64.563 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1009.748083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.748083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.148083 (E_RNA) where: Base-Base interactions energy: -564.424 where: short stacking energy: -222.307 Base-Backbone interact. energy: -0.686 local terms energy: -252.038106 where: bonds (distance) C4'-P energy: -53.523 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -57.493 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -61.013 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -958.146674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.146674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.746674 (E_RNA) where: Base-Base interactions energy: -541.845 where: short stacking energy: -219.999 Base-Backbone interact. energy: -1.314 local terms energy: -220.587594 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -42.058 tors. eta vs tors. theta energy: -53.070 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1316.471678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.471678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.871678 (E_RNA) where: Base-Base interactions energy: -784.735 where: short stacking energy: -314.976 Base-Backbone interact. energy: 2.338 local terms energy: -332.475335 where: bonds (distance) C4'-P energy: -59.024 bonds (distance) P-C4' energy: -64.620 flat angles C4'-P-C4' energy: -71.191 flat angles P-C4'-P energy: -54.056 tors. eta vs tors. theta energy: -83.584 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1294.584414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.584414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.984414 (E_RNA) where: Base-Base interactions energy: -768.095 where: short stacking energy: -315.360 Base-Backbone interact. energy: 0.159 local terms energy: -325.049215 where: bonds (distance) C4'-P energy: -62.738 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -77.247 flat angles P-C4'-P energy: -39.465 tors. eta vs tors. theta energy: -93.421 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1257.312102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.312102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.312102 (E_RNA) where: Base-Base interactions energy: -761.240 where: short stacking energy: -307.324 Base-Backbone interact. energy: 5.224 local terms energy: -303.296302 where: bonds (distance) C4'-P energy: -54.277 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -71.586 flat angles P-C4'-P energy: -45.184 tors. eta vs tors. theta energy: -89.451 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1222.967148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.967148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.367148 (E_RNA) where: Base-Base interactions energy: -722.072 where: short stacking energy: -301.806 Base-Backbone interact. energy: -1.406 local terms energy: -297.888986 where: bonds (distance) C4'-P energy: -52.602 bonds (distance) P-C4' energy: -48.297 flat angles C4'-P-C4' energy: -64.591 flat angles P-C4'-P energy: -42.385 tors. eta vs tors. theta energy: -90.013 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1230.322734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.322734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.522734 (E_RNA) where: Base-Base interactions energy: -716.726 where: short stacking energy: -299.507 Base-Backbone interact. energy: -2.013 local terms energy: -311.784298 where: bonds (distance) C4'-P energy: -55.480 bonds (distance) P-C4' energy: -58.071 flat angles C4'-P-C4' energy: -65.744 flat angles P-C4'-P energy: -41.895 tors. eta vs tors. theta energy: -90.596 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1094.585187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.585187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.185187 (E_RNA) where: Base-Base interactions energy: -619.364 where: short stacking energy: -245.452 Base-Backbone interact. energy: -0.114 local terms energy: -280.707436 where: bonds (distance) C4'-P energy: -58.902 bonds (distance) P-C4' energy: -53.425 flat angles C4'-P-C4' energy: -62.327 flat angles P-C4'-P energy: -41.758 tors. eta vs tors. theta energy: -64.295 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1135.228421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.228421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.228421 (E_RNA) where: Base-Base interactions energy: -666.680 where: short stacking energy: -258.183 Base-Backbone interact. energy: -0.910 local terms energy: -269.637810 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -54.235 flat angles C4'-P-C4' energy: -53.886 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -71.535 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1047.538559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.538559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.338559 (E_RNA) where: Base-Base interactions energy: -605.964 where: short stacking energy: -239.938 Base-Backbone interact. energy: 1.758 local terms energy: -247.132554 where: bonds (distance) C4'-P energy: -53.626 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -57.223 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -61.376 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1017.815810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.815810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.215810 (E_RNA) where: Base-Base interactions energy: -576.435 where: short stacking energy: -229.687 Base-Backbone interact. energy: -1.542 local terms energy: -247.238483 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -64.536 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -950.799461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.799461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.399461 (E_RNA) where: Base-Base interactions energy: -539.931 where: short stacking energy: -220.067 Base-Backbone interact. energy: 1.320 local terms energy: -217.788389 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1337.121001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.121001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.521001 (E_RNA) where: Base-Base interactions energy: -805.055 where: short stacking energy: -321.329 Base-Backbone interact. energy: -0.837 local terms energy: -329.628988 where: bonds (distance) C4'-P energy: -65.030 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -66.385 flat angles P-C4'-P energy: -51.550 tors. eta vs tors. theta energy: -95.531 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1291.343830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.343830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.143830 (E_RNA) where: Base-Base interactions energy: -789.397 where: short stacking energy: -312.725 Base-Backbone interact. energy: -0.595 local terms energy: -305.152694 where: bonds (distance) C4'-P energy: -52.291 bonds (distance) P-C4' energy: -59.402 flat angles C4'-P-C4' energy: -65.153 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -92.349 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1251.772435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.772435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.772435 (E_RNA) where: Base-Base interactions energy: -749.682 where: short stacking energy: -302.415 Base-Backbone interact. energy: -1.375 local terms energy: -302.715297 where: bonds (distance) C4'-P energy: -57.332 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -66.680 flat angles P-C4'-P energy: -42.927 tors. eta vs tors. theta energy: -86.706 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1243.308185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.308185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.708185 (E_RNA) where: Base-Base interactions energy: -728.811 where: short stacking energy: -318.195 Base-Backbone interact. energy: -1.633 local terms energy: -311.264068 where: bonds (distance) C4'-P energy: -66.336 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -65.045 flat angles P-C4'-P energy: -39.618 tors. eta vs tors. theta energy: -88.299 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1194.089202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.089202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.289202 (E_RNA) where: Base-Base interactions energy: -693.398 where: short stacking energy: -280.068 Base-Backbone interact. energy: -1.973 local terms energy: -298.918440 where: bonds (distance) C4'-P energy: -59.184 bonds (distance) P-C4' energy: -60.244 flat angles C4'-P-C4' energy: -60.299 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -78.807 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1093.756542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.756542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.956542 (E_RNA) where: Base-Base interactions energy: -625.367 where: short stacking energy: -248.779 Base-Backbone interact. energy: 3.487 local terms energy: -272.076759 where: bonds (distance) C4'-P energy: -54.515 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -65.451 flat angles P-C4'-P energy: -49.171 tors. eta vs tors. theta energy: -59.032 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1102.994103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.994103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.794103 (E_RNA) where: Base-Base interactions energy: -629.674 where: short stacking energy: -249.467 Base-Backbone interact. energy: -1.575 local terms energy: -275.544927 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -62.413 flat angles C4'-P-C4' energy: -61.749 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -66.731 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1070.810500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.810500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.010500 (E_RNA) where: Base-Base interactions energy: -633.242 where: short stacking energy: -250.693 Base-Backbone interact. energy: -3.180 local terms energy: -243.589219 where: bonds (distance) C4'-P energy: -61.359 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -60.977 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1048.416241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.416241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.416241 (E_RNA) where: Base-Base interactions energy: -575.995 where: short stacking energy: -229.408 Base-Backbone interact. energy: -0.625 local terms energy: -273.796612 where: bonds (distance) C4'-P energy: -57.338 bonds (distance) P-C4' energy: -63.595 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -57.236 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -955.816288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.816288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.816288 (E_RNA) where: Base-Base interactions energy: -537.287 where: short stacking energy: -210.323 Base-Backbone interact. energy: 2.519 local terms energy: -232.048389 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -59.567 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1307.626675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.626675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.426675 (E_RNA) where: Base-Base interactions energy: -785.184 where: short stacking energy: -317.996 Base-Backbone interact. energy: -2.374 local terms energy: -323.869036 where: bonds (distance) C4'-P energy: -60.702 bonds (distance) P-C4' energy: -58.456 flat angles C4'-P-C4' energy: -74.167 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -92.409 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1290.575073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.575073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.975073 (E_RNA) where: Base-Base interactions energy: -763.308 where: short stacking energy: -310.502 Base-Backbone interact. energy: -1.380 local terms energy: -324.286219 where: bonds (distance) C4'-P energy: -66.915 bonds (distance) P-C4' energy: -56.327 flat angles C4'-P-C4' energy: -72.915 flat angles P-C4'-P energy: -42.190 tors. eta vs tors. theta energy: -85.940 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1261.743176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.743176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.543176 (E_RNA) where: Base-Base interactions energy: -764.405 where: short stacking energy: -315.992 Base-Backbone interact. energy: -1.481 local terms energy: -299.657325 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -58.186 flat angles C4'-P-C4' energy: -69.546 flat angles P-C4'-P energy: -45.586 tors. eta vs tors. theta energy: -84.982 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1231.137233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.137233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.137233 (E_RNA) where: Base-Base interactions energy: -728.689 where: short stacking energy: -298.737 Base-Backbone interact. energy: -2.411 local terms energy: -302.037514 where: bonds (distance) C4'-P energy: -52.714 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -64.320 flat angles P-C4'-P energy: -45.850 tors. eta vs tors. theta energy: -85.686 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1211.570484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.570484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.370484 (E_RNA) where: Base-Base interactions energy: -709.612 where: short stacking energy: -296.342 Base-Backbone interact. energy: -3.333 local terms energy: -302.425415 where: bonds (distance) C4'-P energy: -53.695 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -65.852 flat angles P-C4'-P energy: -46.794 tors. eta vs tors. theta energy: -87.308 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1190.506334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.506334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.906334 (E_RNA) where: Base-Base interactions energy: -692.874 where: short stacking energy: -289.771 Base-Backbone interact. energy: -1.687 local terms energy: -303.345536 where: bonds (distance) C4'-P energy: -62.216 bonds (distance) P-C4' energy: -54.948 flat angles C4'-P-C4' energy: -61.575 flat angles P-C4'-P energy: -42.222 tors. eta vs tors. theta energy: -82.385 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1067.962194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.962194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.762194 (E_RNA) where: Base-Base interactions energy: -609.468 where: short stacking energy: -256.018 Base-Backbone interact. energy: -1.808 local terms energy: -260.486907 where: bonds (distance) C4'-P energy: -53.392 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -69.600 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -60.132 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1054.707917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.707917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.507917 (E_RNA) where: Base-Base interactions energy: -598.736 where: short stacking energy: -234.932 Base-Backbone interact. energy: 3.233 local terms energy: -263.005205 where: bonds (distance) C4'-P energy: -56.054 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -65.571 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -61.608 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1024.253354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.253354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.053354 (E_RNA) where: Base-Base interactions energy: -594.514 where: short stacking energy: -250.906 Base-Backbone interact. energy: -0.237 local terms energy: -233.301846 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -62.653 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -979.981954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.981954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.181954 (E_RNA) where: Base-Base interactions energy: -540.916 where: short stacking energy: -226.002 Base-Backbone interact. energy: -1.988 local terms energy: -237.278085 where: bonds (distance) C4'-P energy: -57.332 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -53.619 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1314.132729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.132729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.132729 (E_RNA) where: Base-Base interactions energy: -790.850 where: short stacking energy: -319.355 Base-Backbone interact. energy: 0.274 local terms energy: -325.556884 where: bonds (distance) C4'-P energy: -61.585 bonds (distance) P-C4' energy: -62.358 flat angles C4'-P-C4' energy: -68.497 flat angles P-C4'-P energy: -44.333 tors. eta vs tors. theta energy: -88.784 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1286.213285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.213285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.213285 (E_RNA) where: Base-Base interactions energy: -759.264 where: short stacking energy: -307.398 Base-Backbone interact. energy: 4.935 local terms energy: -333.884042 where: bonds (distance) C4'-P energy: -64.156 bonds (distance) P-C4' energy: -64.205 flat angles C4'-P-C4' energy: -73.292 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -90.698 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1273.146641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.146641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.946641 (E_RNA) where: Base-Base interactions energy: -772.237 where: short stacking energy: -293.169 Base-Backbone interact. energy: 0.144 local terms energy: -304.853487 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -62.214 flat angles C4'-P-C4' energy: -69.093 flat angles P-C4'-P energy: -44.161 tors. eta vs tors. theta energy: -82.526 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1239.160328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.160328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.360328 (E_RNA) where: Base-Base interactions energy: -728.142 where: short stacking energy: -300.650 Base-Backbone interact. energy: -2.478 local terms energy: -308.739876 where: bonds (distance) C4'-P energy: -57.464 bonds (distance) P-C4' energy: -64.178 flat angles C4'-P-C4' energy: -63.701 flat angles P-C4'-P energy: -43.077 tors. eta vs tors. theta energy: -80.320 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1202.541632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.541632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.341632 (E_RNA) where: Base-Base interactions energy: -704.932 where: short stacking energy: -276.871 Base-Backbone interact. energy: -0.764 local terms energy: -300.645237 where: bonds (distance) C4'-P energy: -53.612 bonds (distance) P-C4' energy: -53.953 flat angles C4'-P-C4' energy: -65.944 flat angles P-C4'-P energy: -42.799 tors. eta vs tors. theta energy: -84.338 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1131.737325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.737325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.337325 (E_RNA) where: Base-Base interactions energy: -671.985 where: short stacking energy: -252.351 Base-Backbone interact. energy: -3.009 local terms energy: -262.342801 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -62.249 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -76.800 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1097.990867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.990867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.190867 (E_RNA) where: Base-Base interactions energy: -622.419 where: short stacking energy: -234.671 Base-Backbone interact. energy: -1.079 local terms energy: -274.692693 where: bonds (distance) C4'-P energy: -52.008 bonds (distance) P-C4' energy: -58.609 flat angles C4'-P-C4' energy: -65.866 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -61.202 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1031.968370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.968370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.568370 (E_RNA) where: Base-Base interactions energy: -597.275 where: short stacking energy: -225.800 Base-Backbone interact. energy: -2.114 local terms energy: -238.178473 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -51.154 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -58.088 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -982.863431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.863431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.463431 (E_RNA) where: Base-Base interactions energy: -546.698 where: short stacking energy: -227.459 Base-Backbone interact. energy: -1.855 local terms energy: -239.910049 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -60.760 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1008.566634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.566634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.766634 (E_RNA) where: Base-Base interactions energy: -564.796 where: short stacking energy: -219.997 Base-Backbone interact. energy: -0.282 local terms energy: -243.689151 where: bonds (distance) C4'-P energy: -54.601 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -56.184 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -58.068 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1334.860555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.860555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.260555 (E_RNA) where: Base-Base interactions energy: -799.891 where: short stacking energy: -314.172 Base-Backbone interact. energy: -2.155 local terms energy: -331.215203 where: bonds (distance) C4'-P energy: -54.892 bonds (distance) P-C4' energy: -65.261 flat angles C4'-P-C4' energy: -67.799 flat angles P-C4'-P energy: -48.542 tors. eta vs tors. theta energy: -94.722 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1273.564829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.564829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.964829 (E_RNA) where: Base-Base interactions energy: -753.682 where: short stacking energy: -297.824 Base-Backbone interact. energy: -1.598 local terms energy: -325.685197 where: bonds (distance) C4'-P energy: -62.535 bonds (distance) P-C4' energy: -56.709 flat angles C4'-P-C4' energy: -68.278 flat angles P-C4'-P energy: -49.892 tors. eta vs tors. theta energy: -88.272 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1309.271219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.271219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.271219 (E_RNA) where: Base-Base interactions energy: -795.631 where: short stacking energy: -303.884 Base-Backbone interact. energy: 0.043 local terms energy: -315.683909 where: bonds (distance) C4'-P energy: -59.936 bonds (distance) P-C4' energy: -54.570 flat angles C4'-P-C4' energy: -70.925 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -89.061 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1234.479889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.479889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.079889 (E_RNA) where: Base-Base interactions energy: -729.915 where: short stacking energy: -305.588 Base-Backbone interact. energy: 0.591 local terms energy: -310.755349 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -71.971 flat angles C4'-P-C4' energy: -61.050 flat angles P-C4'-P energy: -47.368 tors. eta vs tors. theta energy: -82.525 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1204.994787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.994787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.394787 (E_RNA) where: Base-Base interactions energy: -716.795 where: short stacking energy: -295.003 Base-Backbone interact. energy: 1.418 local terms energy: -288.018076 where: bonds (distance) C4'-P energy: -63.691 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -58.154 flat angles P-C4'-P energy: -39.384 tors. eta vs tors. theta energy: -82.129 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1146.748547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.748547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.548547 (E_RNA) where: Base-Base interactions energy: -666.130 where: short stacking energy: -254.248 Base-Backbone interact. energy: 3.043 local terms energy: -287.461321 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -61.836 flat angles C4'-P-C4' energy: -65.861 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -73.750 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1122.462584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.462584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.262584 (E_RNA) where: Base-Base interactions energy: -671.523 where: short stacking energy: -242.795 Base-Backbone interact. energy: 1.168 local terms energy: -255.907885 where: bonds (distance) C4'-P energy: -51.782 bonds (distance) P-C4' energy: -55.432 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -56.959 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1076.590782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.590782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.190782 (E_RNA) where: Base-Base interactions energy: -609.623 where: short stacking energy: -251.041 Base-Backbone interact. energy: -1.401 local terms energy: -271.167021 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -61.498 flat angles C4'-P-C4' energy: -62.678 flat angles P-C4'-P energy: -44.026 tors. eta vs tors. theta energy: -58.517 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1009.213403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.213403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.213403 (E_RNA) where: Base-Base interactions energy: -576.269 where: short stacking energy: -216.019 Base-Backbone interact. energy: -0.714 local terms energy: -243.230973 where: bonds (distance) C4'-P energy: -54.720 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -54.995 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -56.059 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1021.571899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.571899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.571899 (E_RNA) where: Base-Base interactions energy: -552.495 where: short stacking energy: -224.765 Base-Backbone interact. energy: -1.442 local terms energy: -269.634995 where: bonds (distance) C4'-P energy: -52.493 bonds (distance) P-C4' energy: -54.770 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -44.280 tors. eta vs tors. theta energy: -65.392 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1331.043086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.043086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.043086 (E_RNA) where: Base-Base interactions energy: -800.484 where: short stacking energy: -329.239 Base-Backbone interact. energy: -0.136 local terms energy: -332.423099 where: bonds (distance) C4'-P energy: -59.547 bonds (distance) P-C4' energy: -59.208 flat angles C4'-P-C4' energy: -69.062 flat angles P-C4'-P energy: -49.772 tors. eta vs tors. theta energy: -94.835 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1272.673932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.673932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.673932 (E_RNA) where: Base-Base interactions energy: -756.376 where: short stacking energy: -308.404 Base-Backbone interact. energy: 1.002 local terms energy: -319.299907 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -52.777 flat angles C4'-P-C4' energy: -69.644 flat angles P-C4'-P energy: -56.427 tors. eta vs tors. theta energy: -87.591 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1255.891001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.891001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.091001 (E_RNA) where: Base-Base interactions energy: -757.209 where: short stacking energy: -303.861 Base-Backbone interact. energy: -0.637 local terms energy: -298.245464 where: bonds (distance) C4'-P energy: -52.711 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -67.137 flat angles P-C4'-P energy: -46.874 tors. eta vs tors. theta energy: -90.674 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1230.662676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.662676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.862676 (E_RNA) where: Base-Base interactions energy: -716.514 where: short stacking energy: -297.459 Base-Backbone interact. energy: -0.903 local terms energy: -313.444883 where: bonds (distance) C4'-P energy: -62.005 bonds (distance) P-C4' energy: -61.475 flat angles C4'-P-C4' energy: -62.523 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -88.999 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1202.951358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.951358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.751358 (E_RNA) where: Base-Base interactions energy: -711.870 where: short stacking energy: -308.124 Base-Backbone interact. energy: -2.448 local terms energy: -292.433137 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -53.536 flat angles C4'-P-C4' energy: -64.804 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -90.098 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1204.030009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.030009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.230009 (E_RNA) where: Base-Base interactions energy: -697.916 where: short stacking energy: -290.352 Base-Backbone interact. energy: -3.096 local terms energy: -303.218622 where: bonds (distance) C4'-P energy: -61.641 bonds (distance) P-C4' energy: -54.498 flat angles C4'-P-C4' energy: -60.928 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -84.639 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1105.974534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.974534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.574534 (E_RNA) where: Base-Base interactions energy: -647.461 where: short stacking energy: -263.656 Base-Backbone interact. energy: -0.068 local terms energy: -264.045908 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -64.686 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -68.751 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1038.804657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.804657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.004657 (E_RNA) where: Base-Base interactions energy: -588.427 where: short stacking energy: -249.667 Base-Backbone interact. energy: -0.555 local terms energy: -250.022561 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -64.473 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -993.964542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.964542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.564542 (E_RNA) where: Base-Base interactions energy: -559.564 where: short stacking energy: -223.302 Base-Backbone interact. energy: -0.043 local terms energy: -239.957631 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -53.974 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -68.186 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -996.376290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.376290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.776290 (E_RNA) where: Base-Base interactions energy: -552.027 where: short stacking energy: -222.949 Base-Backbone interact. energy: -2.837 local terms energy: -239.912002 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -58.840 flat angles C4'-P-C4' energy: -59.606 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1299.063905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.063905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.863905 (E_RNA) where: Base-Base interactions energy: -781.101 where: short stacking energy: -322.502 Base-Backbone interact. energy: -1.172 local terms energy: -320.590989 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -58.249 flat angles C4'-P-C4' energy: -68.145 flat angles P-C4'-P energy: -52.772 tors. eta vs tors. theta energy: -93.633 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1280.448040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.448040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.248040 (E_RNA) where: Base-Base interactions energy: -779.705 where: short stacking energy: -318.715 Base-Backbone interact. energy: -0.367 local terms energy: -304.176087 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -67.091 flat angles P-C4'-P energy: -49.250 tors. eta vs tors. theta energy: -90.339 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1264.152532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.152532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.952532 (E_RNA) where: Base-Base interactions energy: -760.523 where: short stacking energy: -288.929 Base-Backbone interact. energy: -0.874 local terms energy: -306.555335 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -54.936 flat angles C4'-P-C4' energy: -69.498 flat angles P-C4'-P energy: -49.993 tors. eta vs tors. theta energy: -83.559 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1233.392473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.392473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.392473 (E_RNA) where: Base-Base interactions energy: -736.628 where: short stacking energy: -306.920 Base-Backbone interact. energy: -0.528 local terms energy: -298.236931 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -60.149 flat angles C4'-P-C4' energy: -58.614 flat angles P-C4'-P energy: -47.592 tors. eta vs tors. theta energy: -86.611 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1213.374030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.374030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.774030 (E_RNA) where: Base-Base interactions energy: -717.045 where: short stacking energy: -276.167 Base-Backbone interact. energy: -1.556 local terms energy: -293.173355 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -59.952 flat angles C4'-P-C4' energy: -66.812 flat angles P-C4'-P energy: -37.235 tors. eta vs tors. theta energy: -85.358 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1117.527648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.527648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.527648 (E_RNA) where: Base-Base interactions energy: -629.387 where: short stacking energy: -266.412 Base-Backbone interact. energy: -0.872 local terms energy: -289.268581 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -69.441 flat angles P-C4'-P energy: -46.418 tors. eta vs tors. theta energy: -74.068 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1127.556313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.556313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.956313 (E_RNA) where: Base-Base interactions energy: -657.276 where: short stacking energy: -254.820 Base-Backbone interact. energy: 2.970 local terms energy: -271.649854 where: bonds (distance) C4'-P energy: -56.882 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -56.104 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -73.009 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -992.390963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.390963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.190963 (E_RNA) where: Base-Base interactions energy: -557.383 where: short stacking energy: -216.104 Base-Backbone interact. energy: 1.746 local terms energy: -240.554261 where: bonds (distance) C4'-P energy: -53.553 bonds (distance) P-C4' energy: -62.093 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1017.644069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.644069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.444069 (E_RNA) where: Base-Base interactions energy: -589.685 where: short stacking energy: -243.138 Base-Backbone interact. energy: -0.521 local terms energy: -240.237948 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -58.037 flat angles P-C4'-P energy: -40.330 tors. eta vs tors. theta energy: -57.397 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1021.080420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.080420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.080420 (E_RNA) where: Base-Base interactions energy: -592.541 where: short stacking energy: -234.179 Base-Backbone interact. energy: 1.431 local terms energy: -231.970845 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -55.003 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1303.175746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.175746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.175746 (E_RNA) where: Base-Base interactions energy: -775.737 where: short stacking energy: -319.470 Base-Backbone interact. energy: -1.159 local terms energy: -328.279979 where: bonds (distance) C4'-P energy: -59.198 bonds (distance) P-C4' energy: -61.409 flat angles C4'-P-C4' energy: -59.447 flat angles P-C4'-P energy: -58.726 tors. eta vs tors. theta energy: -89.500 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1304.381973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.381973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.381973 (E_RNA) where: Base-Base interactions energy: -777.878 where: short stacking energy: -296.287 Base-Backbone interact. energy: -2.636 local terms energy: -325.867528 where: bonds (distance) C4'-P energy: -51.332 bonds (distance) P-C4' energy: -66.177 flat angles C4'-P-C4' energy: -68.391 flat angles P-C4'-P energy: -51.077 tors. eta vs tors. theta energy: -88.891 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1257.926767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.926767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.926767 (E_RNA) where: Base-Base interactions energy: -737.446 where: short stacking energy: -299.466 Base-Backbone interact. energy: 0.370 local terms energy: -322.851385 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -64.705 flat angles C4'-P-C4' energy: -68.236 flat angles P-C4'-P energy: -48.375 tors. eta vs tors. theta energy: -85.825 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1233.439722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.439722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.839722 (E_RNA) where: Base-Base interactions energy: -722.526 where: short stacking energy: -308.639 Base-Backbone interact. energy: -0.452 local terms energy: -308.862107 where: bonds (distance) C4'-P energy: -56.632 bonds (distance) P-C4' energy: -61.192 flat angles C4'-P-C4' energy: -64.368 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -93.585 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1201.689141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.689141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.689141 (E_RNA) where: Base-Base interactions energy: -688.703 where: short stacking energy: -282.247 Base-Backbone interact. energy: -1.076 local terms energy: -313.909912 where: bonds (distance) C4'-P energy: -56.653 bonds (distance) P-C4' energy: -62.105 flat angles C4'-P-C4' energy: -64.443 flat angles P-C4'-P energy: -46.930 tors. eta vs tors. theta energy: -83.778 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1130.010861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.010861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.810861 (E_RNA) where: Base-Base interactions energy: -663.726 where: short stacking energy: -275.599 Base-Backbone interact. energy: -0.236 local terms energy: -269.848768 where: bonds (distance) C4'-P energy: -53.393 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -41.739 tors. eta vs tors. theta energy: -71.796 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1103.466927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.466927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.266927 (E_RNA) where: Base-Base interactions energy: -655.095 where: short stacking energy: -243.411 Base-Backbone interact. energy: -2.767 local terms energy: -249.404617 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -62.420 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -62.879 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1033.004881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.004881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.004881 (E_RNA) where: Base-Base interactions energy: -580.804 where: short stacking energy: -237.575 Base-Backbone interact. energy: 0.712 local terms energy: -254.912503 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -53.926 flat angles C4'-P-C4' energy: -59.062 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -60.835 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1046.852769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.852769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.852769 (E_RNA) where: Base-Base interactions energy: -608.908 where: short stacking energy: -248.024 Base-Backbone interact. energy: -0.336 local terms energy: -239.608735 where: bonds (distance) C4'-P energy: -51.821 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1041.310631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.310631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.110631 (E_RNA) where: Base-Base interactions energy: -600.830 where: short stacking energy: -223.872 Base-Backbone interact. energy: 1.129 local terms energy: -245.408917 where: bonds (distance) C4'-P energy: -52.898 bonds (distance) P-C4' energy: -58.434 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1302.581367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.581367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.581367 (E_RNA) where: Base-Base interactions energy: -785.139 where: short stacking energy: -315.785 Base-Backbone interact. energy: -0.998 local terms energy: -318.444329 where: bonds (distance) C4'-P energy: -61.562 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -67.521 flat angles P-C4'-P energy: -45.338 tors. eta vs tors. theta energy: -91.307 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1262.097747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.097747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.897747 (E_RNA) where: Base-Base interactions energy: -769.810 where: short stacking energy: -299.314 Base-Backbone interact. energy: -2.378 local terms energy: -293.709319 where: bonds (distance) C4'-P energy: -56.365 bonds (distance) P-C4' energy: -56.162 flat angles C4'-P-C4' energy: -61.013 flat angles P-C4'-P energy: -39.820 tors. eta vs tors. theta energy: -80.349 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1286.896859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.896859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.296859 (E_RNA) where: Base-Base interactions energy: -761.478 where: short stacking energy: -312.682 Base-Backbone interact. energy: -0.243 local terms energy: -323.576158 where: bonds (distance) C4'-P energy: -55.330 bonds (distance) P-C4' energy: -64.746 flat angles C4'-P-C4' energy: -65.788 flat angles P-C4'-P energy: -40.872 tors. eta vs tors. theta energy: -96.840 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1249.420208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.420208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.420208 (E_RNA) where: Base-Base interactions energy: -756.434 where: short stacking energy: -317.929 Base-Backbone interact. energy: 0.671 local terms energy: -295.657287 where: bonds (distance) C4'-P energy: -53.415 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -65.532 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -90.819 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1198.245260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.245260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.445260 (E_RNA) where: Base-Base interactions energy: -685.627 where: short stacking energy: -265.931 Base-Backbone interact. energy: -1.946 local terms energy: -319.872415 where: bonds (distance) C4'-P energy: -62.787 bonds (distance) P-C4' energy: -62.502 flat angles C4'-P-C4' energy: -64.745 flat angles P-C4'-P energy: -51.994 tors. eta vs tors. theta energy: -77.844 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1128.371495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.371495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.571495 (E_RNA) where: Base-Base interactions energy: -639.897 where: short stacking energy: -268.658 Base-Backbone interact. energy: 0.798 local terms energy: -289.471761 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -62.764 flat angles C4'-P-C4' energy: -62.281 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -76.806 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1103.649494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.649494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.849494 (E_RNA) where: Base-Base interactions energy: -650.401 where: short stacking energy: -261.693 Base-Backbone interact. energy: 2.070 local terms energy: -255.518565 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -62.791 flat angles P-C4'-P energy: -41.855 tors. eta vs tors. theta energy: -64.319 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1059.833954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.833954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.633954 (E_RNA) where: Base-Base interactions energy: -607.972 where: short stacking energy: -254.295 Base-Backbone interact. energy: -0.522 local terms energy: -255.140018 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -57.487 flat angles C4'-P-C4' energy: -56.380 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -64.835 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1026.349134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.349134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.149134 (E_RNA) where: Base-Base interactions energy: -582.695 where: short stacking energy: -236.539 Base-Backbone interact. energy: 3.145 local terms energy: -250.599862 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -68.071 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1019.508289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.508289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.508289 (E_RNA) where: Base-Base interactions energy: -582.047 where: short stacking energy: -240.502 Base-Backbone interact. energy: -1.159 local terms energy: -238.302929 where: bonds (distance) C4'-P energy: -60.096 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -63.167 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1318.171765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.171765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.171765 (E_RNA) where: Base-Base interactions energy: -806.624 where: short stacking energy: -326.209 Base-Backbone interact. energy: -2.794 local terms energy: -310.753621 where: bonds (distance) C4'-P energy: -61.711 bonds (distance) P-C4' energy: -59.087 flat angles C4'-P-C4' energy: -63.201 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -87.312 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1286.972252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.972252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.572252 (E_RNA) where: Base-Base interactions energy: -771.266 where: short stacking energy: -324.176 Base-Backbone interact. energy: -1.403 local terms energy: -319.903228 where: bonds (distance) C4'-P energy: -59.200 bonds (distance) P-C4' energy: -59.469 flat angles C4'-P-C4' energy: -69.454 flat angles P-C4'-P energy: -43.832 tors. eta vs tors. theta energy: -87.949 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1267.961513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.961513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.961513 (E_RNA) where: Base-Base interactions energy: -759.626 where: short stacking energy: -310.449 Base-Backbone interact. energy: 0.782 local terms energy: -311.117436 where: bonds (distance) C4'-P energy: -52.628 bonds (distance) P-C4' energy: -57.067 flat angles C4'-P-C4' energy: -66.264 flat angles P-C4'-P energy: -43.779 tors. eta vs tors. theta energy: -91.380 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1252.954500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.954500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.354500 (E_RNA) where: Base-Base interactions energy: -754.397 where: short stacking energy: -309.015 Base-Backbone interact. energy: -2.816 local terms energy: -294.141451 where: bonds (distance) C4'-P energy: -52.770 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -60.337 flat angles P-C4'-P energy: -46.650 tors. eta vs tors. theta energy: -89.168 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1213.000831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.000831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.800831 (E_RNA) where: Base-Base interactions energy: -721.289 where: short stacking energy: -299.602 Base-Backbone interact. energy: -0.483 local terms energy: -295.028571 where: bonds (distance) C4'-P energy: -64.745 bonds (distance) P-C4' energy: -58.124 flat angles C4'-P-C4' energy: -52.240 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -82.061 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1131.165944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.165944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.565944 (E_RNA) where: Base-Base interactions energy: -653.721 where: short stacking energy: -268.457 Base-Backbone interact. energy: -0.637 local terms energy: -275.208655 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -66.065 flat angles P-C4'-P energy: -44.319 tors. eta vs tors. theta energy: -77.646 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1076.527847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.527847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.727847 (E_RNA) where: Base-Base interactions energy: -604.275 where: short stacking energy: -243.917 Base-Backbone interact. energy: 0.615 local terms energy: -282.067073 where: bonds (distance) C4'-P energy: -54.441 bonds (distance) P-C4' energy: -58.705 flat angles C4'-P-C4' energy: -62.493 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -67.393 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1090.331929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.331929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.131929 (E_RNA) where: Base-Base interactions energy: -623.541 where: short stacking energy: -247.580 Base-Backbone interact. energy: -2.595 local terms energy: -267.995390 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -54.194 flat angles C4'-P-C4' energy: -65.575 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -57.392 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1043.023966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.023966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.823966 (E_RNA) where: Base-Base interactions energy: -603.550 where: short stacking energy: -236.348 Base-Backbone interact. energy: -1.870 local terms energy: -250.403657 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -54.000 flat angles C4'-P-C4' energy: -56.358 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -71.681 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1023.757246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.757246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.757246 (E_RNA) where: Base-Base interactions energy: -590.418 where: short stacking energy: -254.470 Base-Backbone interact. energy: -0.477 local terms energy: -243.862526 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -66.585 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -60.698 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1308.948377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.948377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.948377 (E_RNA) where: Base-Base interactions energy: -775.285 where: short stacking energy: -306.969 Base-Backbone interact. energy: -1.433 local terms energy: -334.230032 where: bonds (distance) C4'-P energy: -68.367 bonds (distance) P-C4' energy: -69.213 flat angles C4'-P-C4' energy: -62.413 flat angles P-C4'-P energy: -46.704 tors. eta vs tors. theta energy: -87.534 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1286.250358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.250358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.650358 (E_RNA) where: Base-Base interactions energy: -770.515 where: short stacking energy: -312.562 Base-Backbone interact. energy: -2.428 local terms energy: -320.707387 where: bonds (distance) C4'-P energy: -58.899 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -70.658 flat angles P-C4'-P energy: -47.575 tors. eta vs tors. theta energy: -87.399 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1241.347488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.347488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.347488 (E_RNA) where: Base-Base interactions energy: -754.369 where: short stacking energy: -302.719 Base-Backbone interact. energy: 4.590 local terms energy: -293.568230 where: bonds (distance) C4'-P energy: -58.439 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -62.673 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -79.966 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1240.903658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.903658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.503658 (E_RNA) where: Base-Base interactions energy: -743.617 where: short stacking energy: -304.218 Base-Backbone interact. energy: -2.866 local terms energy: -300.020184 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -56.366 flat angles C4'-P-C4' energy: -60.574 flat angles P-C4'-P energy: -48.736 tors. eta vs tors. theta energy: -87.410 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1204.056047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.056047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.256047 (E_RNA) where: Base-Base interactions energy: -708.970 where: short stacking energy: -282.965 Base-Backbone interact. energy: -0.608 local terms energy: -294.677845 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -55.859 flat angles C4'-P-C4' energy: -65.819 flat angles P-C4'-P energy: -43.212 tors. eta vs tors. theta energy: -81.186 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1151.093197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.093197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.893197 (E_RNA) where: Base-Base interactions energy: -657.353 where: short stacking energy: -260.660 Base-Backbone interact. energy: -0.846 local terms energy: -296.693700 where: bonds (distance) C4'-P energy: -62.993 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -61.660 flat angles P-C4'-P energy: -47.213 tors. eta vs tors. theta energy: -65.908 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1094.940092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.940092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.340092 (E_RNA) where: Base-Base interactions energy: -611.256 where: short stacking energy: -256.475 Base-Backbone interact. energy: -1.956 local terms energy: -280.128515 where: bonds (distance) C4'-P energy: -63.026 bonds (distance) P-C4' energy: -63.104 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -75.695 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1082.369441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.369441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.169441 (E_RNA) where: Base-Base interactions energy: -645.767 where: short stacking energy: -258.224 Base-Backbone interact. energy: -1.966 local terms energy: -238.436081 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -52.127 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -61.993 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1007.418895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.418895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.618895 (E_RNA) where: Base-Base interactions energy: -559.403 where: short stacking energy: -226.057 Base-Backbone interact. energy: -3.017 local terms energy: -245.198555 where: bonds (distance) C4'-P energy: -57.791 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -57.999 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -988.352617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.352617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.352617 (E_RNA) where: Base-Base interactions energy: -551.721 where: short stacking energy: -216.172 Base-Backbone interact. energy: -0.586 local terms energy: -238.046392 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -55.884 flat angles C4'-P-C4' energy: -56.282 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -54.382 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1317.269555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.269555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.269555 (E_RNA) where: Base-Base interactions energy: -794.326 where: short stacking energy: -303.611 Base-Backbone interact. energy: -1.404 local terms energy: -323.539818 where: bonds (distance) C4'-P energy: -62.722 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -69.438 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -86.323 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1281.119013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.119013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.519013 (E_RNA) where: Base-Base interactions energy: -760.891 where: short stacking energy: -290.703 Base-Backbone interact. energy: -1.644 local terms energy: -316.984154 where: bonds (distance) C4'-P energy: -58.055 bonds (distance) P-C4' energy: -60.172 flat angles C4'-P-C4' energy: -70.631 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -89.266 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1254.135829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.135829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.335829 (E_RNA) where: Base-Base interactions energy: -728.744 where: short stacking energy: -301.899 Base-Backbone interact. energy: -0.580 local terms energy: -325.012413 where: bonds (distance) C4'-P energy: -53.519 bonds (distance) P-C4' energy: -63.475 flat angles C4'-P-C4' energy: -67.227 flat angles P-C4'-P energy: -54.217 tors. eta vs tors. theta energy: -86.576 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1238.564998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.564998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.764998 (E_RNA) where: Base-Base interactions energy: -725.956 where: short stacking energy: -316.251 Base-Backbone interact. energy: -0.444 local terms energy: -312.364788 where: bonds (distance) C4'-P energy: -57.315 bonds (distance) P-C4' energy: -58.776 flat angles C4'-P-C4' energy: -65.390 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -91.920 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1191.305573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.305573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.105573 (E_RNA) where: Base-Base interactions energy: -698.849 where: short stacking energy: -301.180 Base-Backbone interact. energy: -0.638 local terms energy: -295.618430 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -71.213 flat angles P-C4'-P energy: -50.115 tors. eta vs tors. theta energy: -84.462 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1130.986627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.986627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.386627 (E_RNA) where: Base-Base interactions energy: -660.062 where: short stacking energy: -257.014 Base-Backbone interact. energy: -1.616 local terms energy: -267.708675 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -56.164 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -75.893 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1063.882156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.882156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.082156 (E_RNA) where: Base-Base interactions energy: -614.735 where: short stacking energy: -233.214 Base-Backbone interact. energy: -2.517 local terms energy: -255.830860 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -54.374 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -62.268 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1045.231946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.231946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.431946 (E_RNA) where: Base-Base interactions energy: -586.670 where: short stacking energy: -227.193 Base-Backbone interact. energy: -0.368 local terms energy: -258.393922 where: bonds (distance) C4'-P energy: -49.219 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -64.068 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -59.767 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1029.070235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.070235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.270235 (E_RNA) where: Base-Base interactions energy: -589.343 where: short stacking energy: -240.380 Base-Backbone interact. energy: -0.334 local terms energy: -239.593008 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -64.169 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1008.880044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.880044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.080044 (E_RNA) where: Base-Base interactions energy: -581.928 where: short stacking energy: -239.377 Base-Backbone interact. energy: -1.493 local terms energy: -234.659726 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -57.803 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -53.429 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1305.997636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.997636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.397636 (E_RNA) where: Base-Base interactions energy: -768.614 where: short stacking energy: -305.714 Base-Backbone interact. energy: -0.430 local terms energy: -335.353681 where: bonds (distance) C4'-P energy: -56.820 bonds (distance) P-C4' energy: -67.674 flat angles C4'-P-C4' energy: -68.489 flat angles P-C4'-P energy: -54.944 tors. eta vs tors. theta energy: -87.427 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1284.671019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.671019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.871019 (E_RNA) where: Base-Base interactions energy: -748.323 where: short stacking energy: -309.754 Base-Backbone interact. energy: -0.829 local terms energy: -335.718688 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -68.575 flat angles C4'-P-C4' energy: -70.969 flat angles P-C4'-P energy: -48.745 tors. eta vs tors. theta energy: -92.045 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1281.520309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.520309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.120309 (E_RNA) where: Base-Base interactions energy: -756.420 where: short stacking energy: -318.951 Base-Backbone interact. energy: -2.291 local terms energy: -328.408997 where: bonds (distance) C4'-P energy: -56.353 bonds (distance) P-C4' energy: -58.720 flat angles C4'-P-C4' energy: -69.897 flat angles P-C4'-P energy: -49.939 tors. eta vs tors. theta energy: -93.500 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1208.785170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.785170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.185170 (E_RNA) where: Base-Base interactions energy: -721.175 where: short stacking energy: -290.816 Base-Backbone interact. energy: -0.565 local terms energy: -294.445396 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -62.942 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -83.184 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1179.040680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.040680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.440680 (E_RNA) where: Base-Base interactions energy: -698.737 where: short stacking energy: -262.175 Base-Backbone interact. energy: 1.364 local terms energy: -280.067130 where: bonds (distance) C4'-P energy: -59.786 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -57.520 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -75.560 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1141.916599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.916599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.716599 (E_RNA) where: Base-Base interactions energy: -668.168 where: short stacking energy: -280.649 Base-Backbone interact. energy: -0.041 local terms energy: -277.506963 where: bonds (distance) C4'-P energy: -50.860 bonds (distance) P-C4' energy: -59.772 flat angles C4'-P-C4' energy: -61.850 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -73.096 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1067.041584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.041584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.841584 (E_RNA) where: Base-Base interactions energy: -625.823 where: short stacking energy: -249.072 Base-Backbone interact. energy: -0.070 local terms energy: -253.948149 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -57.074 flat angles P-C4'-P energy: -44.113 tors. eta vs tors. theta energy: -64.974 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1070.606874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.606874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.006874 (E_RNA) where: Base-Base interactions energy: -601.622 where: short stacking energy: -235.056 Base-Backbone interact. energy: -1.044 local terms energy: -266.341279 where: bonds (distance) C4'-P energy: -56.196 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -60.449 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -66.520 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1063.749965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.749965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.549965 (E_RNA) where: Base-Base interactions energy: -606.507 where: short stacking energy: -242.073 Base-Backbone interact. energy: -1.877 local terms energy: -259.166096 where: bonds (distance) C4'-P energy: -60.098 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -61.075 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -62.242 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1006.574357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.574357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.774357 (E_RNA) where: Base-Base interactions energy: -568.131 where: short stacking energy: -217.469 Base-Backbone interact. energy: -0.852 local terms energy: -237.791286 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -59.421 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -54.103 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1335.781003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.781003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.581003 (E_RNA) where: Base-Base interactions energy: -799.610 where: short stacking energy: -319.801 Base-Backbone interact. energy: -1.092 local terms energy: -338.879135 where: bonds (distance) C4'-P energy: -65.202 bonds (distance) P-C4' energy: -61.323 flat angles C4'-P-C4' energy: -74.568 flat angles P-C4'-P energy: -45.433 tors. eta vs tors. theta energy: -92.354 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1276.810046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.810046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.210046 (E_RNA) where: Base-Base interactions energy: -759.353 where: short stacking energy: -306.044 Base-Backbone interact. energy: -1.869 local terms energy: -313.988602 where: bonds (distance) C4'-P energy: -61.574 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -69.750 flat angles P-C4'-P energy: -44.536 tors. eta vs tors. theta energy: -87.270 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1254.089483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.089483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.489483 (E_RNA) where: Base-Base interactions energy: -747.605 where: short stacking energy: -323.929 Base-Backbone interact. energy: -0.291 local terms energy: -313.593268 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -59.340 flat angles C4'-P-C4' energy: -68.000 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -94.831 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1234.222146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.222146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.222146 (E_RNA) where: Base-Base interactions energy: -712.711 where: short stacking energy: -293.907 Base-Backbone interact. energy: -0.806 local terms energy: -322.704163 where: bonds (distance) C4'-P energy: -61.427 bonds (distance) P-C4' energy: -63.470 flat angles C4'-P-C4' energy: -64.831 flat angles P-C4'-P energy: -48.702 tors. eta vs tors. theta energy: -84.274 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1222.749798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.749798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.949798 (E_RNA) where: Base-Base interactions energy: -739.486 where: short stacking energy: -284.086 Base-Backbone interact. energy: -1.050 local terms energy: -282.413809 where: bonds (distance) C4'-P energy: -54.753 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -66.020 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -77.260 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1143.075839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.075839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.675839 (E_RNA) where: Base-Base interactions energy: -665.210 where: short stacking energy: -260.369 Base-Backbone interact. energy: -1.457 local terms energy: -282.008117 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -65.816 flat angles P-C4'-P energy: -42.182 tors. eta vs tors. theta energy: -76.364 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1102.654653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.654653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.454653 (E_RNA) where: Base-Base interactions energy: -631.099 where: short stacking energy: -255.987 Base-Backbone interact. energy: -0.751 local terms energy: -274.604881 where: bonds (distance) C4'-P energy: -62.930 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -62.474 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -62.843 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1045.844705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.844705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.244705 (E_RNA) where: Base-Base interactions energy: -609.150 where: short stacking energy: -246.152 Base-Backbone interact. energy: 4.776 local terms energy: -248.870838 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -61.838 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -61.905 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1025.174769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.174769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.374769 (E_RNA) where: Base-Base interactions energy: -593.408 where: short stacking energy: -218.823 Base-Backbone interact. energy: -0.452 local terms energy: -231.514090 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -56.216 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1001.223395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.223395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.423395 (E_RNA) where: Base-Base interactions energy: -563.130 where: short stacking energy: -224.863 Base-Backbone interact. energy: -0.845 local terms energy: -237.447801 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -56.913 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -55.793 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1332.600435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.600435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.400435 (E_RNA) where: Base-Base interactions energy: -800.548 where: short stacking energy: -320.961 Base-Backbone interact. energy: -1.087 local terms energy: -334.764873 where: bonds (distance) C4'-P energy: -57.765 bonds (distance) P-C4' energy: -64.039 flat angles C4'-P-C4' energy: -72.624 flat angles P-C4'-P energy: -49.814 tors. eta vs tors. theta energy: -90.523 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1293.108597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.108597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.908597 (E_RNA) where: Base-Base interactions energy: -770.989 where: short stacking energy: -323.892 Base-Backbone interact. energy: -0.930 local terms energy: -324.989474 where: bonds (distance) C4'-P energy: -53.368 bonds (distance) P-C4' energy: -60.806 flat angles C4'-P-C4' energy: -71.764 flat angles P-C4'-P energy: -45.709 tors. eta vs tors. theta energy: -93.343 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1231.970018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.970018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.570018 (E_RNA) where: Base-Base interactions energy: -722.356 where: short stacking energy: -295.506 Base-Backbone interact. energy: -2.312 local terms energy: -312.902040 where: bonds (distance) C4'-P energy: -53.817 bonds (distance) P-C4' energy: -58.100 flat angles C4'-P-C4' energy: -70.125 flat angles P-C4'-P energy: -42.804 tors. eta vs tors. theta energy: -88.057 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1246.061995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.061995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.061995 (E_RNA) where: Base-Base interactions energy: -749.197 where: short stacking energy: -313.836 Base-Backbone interact. energy: -0.360 local terms energy: -298.505056 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -68.765 flat angles P-C4'-P energy: -43.205 tors. eta vs tors. theta energy: -88.515 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1202.110718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.110718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.310718 (E_RNA) where: Base-Base interactions energy: -710.719 where: short stacking energy: -298.629 Base-Backbone interact. energy: -1.342 local terms energy: -299.249377 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -58.578 flat angles P-C4'-P energy: -41.051 tors. eta vs tors. theta energy: -89.450 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1143.292683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.292683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.692683 (E_RNA) where: Base-Base interactions energy: -668.240 where: short stacking energy: -266.367 Base-Backbone interact. energy: -0.447 local terms energy: -282.005957 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -56.099 flat angles C4'-P-C4' energy: -54.809 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -78.120 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1099.615591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.615591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.015591 (E_RNA) where: Base-Base interactions energy: -630.049 where: short stacking energy: -252.157 Base-Backbone interact. energy: -1.017 local terms energy: -275.949787 where: bonds (distance) C4'-P energy: -61.800 bonds (distance) P-C4' energy: -60.683 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -64.405 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1091.116001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.116001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.116001 (E_RNA) where: Base-Base interactions energy: -612.867 where: short stacking energy: -250.698 Base-Backbone interact. energy: -2.146 local terms energy: -278.103912 where: bonds (distance) C4'-P energy: -56.445 bonds (distance) P-C4' energy: -49.056 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -45.121 tors. eta vs tors. theta energy: -73.678 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1003.644067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.644067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.044067 (E_RNA) where: Base-Base interactions energy: -578.488 where: short stacking energy: -239.995 Base-Backbone interact. energy: -1.548 local terms energy: -222.008242 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -57.402 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1007.369690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.369690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.569691 (E_RNA) where: Base-Base interactions energy: -559.093 where: short stacking energy: -223.105 Base-Backbone interact. energy: 0.318 local terms energy: -248.793809 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -57.328 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1326.518366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.518366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.318366 (E_RNA) where: Base-Base interactions energy: -788.415 where: short stacking energy: -326.475 Base-Backbone interact. energy: -3.192 local terms energy: -338.712010 where: bonds (distance) C4'-P energy: -55.378 bonds (distance) P-C4' energy: -61.613 flat angles C4'-P-C4' energy: -76.872 flat angles P-C4'-P energy: -51.226 tors. eta vs tors. theta energy: -93.623 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1267.899075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.899075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.899075 (E_RNA) where: Base-Base interactions energy: -755.355 where: short stacking energy: -324.708 Base-Backbone interact. energy: -1.768 local terms energy: -312.775484 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -56.041 flat angles C4'-P-C4' energy: -72.114 flat angles P-C4'-P energy: -50.116 tors. eta vs tors. theta energy: -87.447 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1273.074434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.074434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.874434 (E_RNA) where: Base-Base interactions energy: -764.791 where: short stacking energy: -331.635 Base-Backbone interact. energy: -0.960 local terms energy: -311.124317 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -54.649 flat angles C4'-P-C4' energy: -69.108 flat angles P-C4'-P energy: -49.610 tors. eta vs tors. theta energy: -87.683 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1247.834345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.834345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.434345 (E_RNA) where: Base-Base interactions energy: -739.940 where: short stacking energy: -300.592 Base-Backbone interact. energy: -0.971 local terms energy: -312.522982 where: bonds (distance) C4'-P energy: -51.925 bonds (distance) P-C4' energy: -58.716 flat angles C4'-P-C4' energy: -65.468 flat angles P-C4'-P energy: -44.414 tors. eta vs tors. theta energy: -91.999 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1210.411049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.411049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.411049 (E_RNA) where: Base-Base interactions energy: -717.723 where: short stacking energy: -288.610 Base-Backbone interact. energy: 0.183 local terms energy: -294.870652 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -60.432 flat angles C4'-P-C4' energy: -62.054 flat angles P-C4'-P energy: -40.305 tors. eta vs tors. theta energy: -84.037 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1172.005502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.005502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.405502 (E_RNA) where: Base-Base interactions energy: -663.833 where: short stacking energy: -274.262 Base-Backbone interact. energy: -1.518 local terms energy: -305.054134 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -59.612 flat angles C4'-P-C4' energy: -66.549 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -86.456 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1108.732688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.732688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.732688 (E_RNA) where: Base-Base interactions energy: -644.483 where: short stacking energy: -258.930 Base-Backbone interact. energy: -1.340 local terms energy: -273.908884 where: bonds (distance) C4'-P energy: -52.311 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -62.957 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -70.885 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1061.953030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.953030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.153030 (E_RNA) where: Base-Base interactions energy: -610.927 where: short stacking energy: -259.621 Base-Backbone interact. energy: -0.995 local terms energy: -250.231104 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -58.159 flat angles C4'-P-C4' energy: -53.205 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -62.970 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1030.193631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.193631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.193631 (E_RNA) where: Base-Base interactions energy: -584.594 where: short stacking energy: -237.244 Base-Backbone interact. energy: -2.012 local terms energy: -245.587634 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -61.714 flat angles C4'-P-C4' energy: -56.421 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -56.580 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -986.323750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.323750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.523750 (E_RNA) where: Base-Base interactions energy: -565.324 where: short stacking energy: -240.092 Base-Backbone interact. energy: -1.479 local terms energy: -228.720472 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -45.111 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -61.322 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1311.034981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.034981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.234981 (E_RNA) where: Base-Base interactions energy: -770.758 where: short stacking energy: -320.938 Base-Backbone interact. energy: -0.931 local terms energy: -339.545907 where: bonds (distance) C4'-P energy: -61.389 bonds (distance) P-C4' energy: -66.700 flat angles C4'-P-C4' energy: -67.390 flat angles P-C4'-P energy: -51.999 tors. eta vs tors. theta energy: -92.069 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1291.587736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.587736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.587736 (E_RNA) where: Base-Base interactions energy: -762.048 where: short stacking energy: -303.814 Base-Backbone interact. energy: -1.083 local terms energy: -330.457164 where: bonds (distance) C4'-P energy: -65.841 bonds (distance) P-C4' energy: -58.491 flat angles C4'-P-C4' energy: -70.094 flat angles P-C4'-P energy: -47.018 tors. eta vs tors. theta energy: -89.013 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1256.377533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.377533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.977533 (E_RNA) where: Base-Base interactions energy: -743.928 where: short stacking energy: -311.632 Base-Backbone interact. energy: -1.612 local terms energy: -316.437190 where: bonds (distance) C4'-P energy: -65.221 bonds (distance) P-C4' energy: -57.372 flat angles C4'-P-C4' energy: -61.837 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -86.485 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1243.435907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.435907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.035907 (E_RNA) where: Base-Base interactions energy: -747.274 where: short stacking energy: -293.535 Base-Backbone interact. energy: 0.406 local terms energy: -302.168502 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -54.344 flat angles C4'-P-C4' energy: -70.115 flat angles P-C4'-P energy: -43.334 tors. eta vs tors. theta energy: -86.629 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1207.908619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.908619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.108619 (E_RNA) where: Base-Base interactions energy: -707.745 where: short stacking energy: -274.691 Base-Backbone interact. energy: -0.254 local terms energy: -300.109726 where: bonds (distance) C4'-P energy: -55.381 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -69.684 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -88.734 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1168.388030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.388030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.188030 (E_RNA) where: Base-Base interactions energy: -693.395 where: short stacking energy: -266.817 Base-Backbone interact. energy: -1.303 local terms energy: -286.489102 where: bonds (distance) C4'-P energy: -51.247 bonds (distance) P-C4' energy: -54.020 flat angles C4'-P-C4' energy: -61.094 flat angles P-C4'-P energy: -36.998 tors. eta vs tors. theta energy: -83.131 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1128.002246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.002246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.202246 (E_RNA) where: Base-Base interactions energy: -658.898 where: short stacking energy: -259.732 Base-Backbone interact. energy: -1.347 local terms energy: -276.957207 where: bonds (distance) C4'-P energy: -58.871 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -58.761 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -70.284 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1059.864808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.864808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.664808 (E_RNA) where: Base-Base interactions energy: -618.949 where: short stacking energy: -249.032 Base-Backbone interact. energy: -0.386 local terms energy: -244.330226 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -54.399 flat angles C4'-P-C4' energy: -53.270 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -61.725 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1021.763825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.763825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.163825 (E_RNA) where: Base-Base interactions energy: -572.613 where: short stacking energy: -223.793 Base-Backbone interact. energy: 2.272 local terms energy: -258.822633 where: bonds (distance) C4'-P energy: -56.743 bonds (distance) P-C4' energy: -57.096 flat angles C4'-P-C4' energy: -56.668 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -976.256762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.256762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.256762 (E_RNA) where: Base-Base interactions energy: -539.096 where: short stacking energy: -209.094 Base-Backbone interact. energy: -2.226 local terms energy: -236.934836 where: bonds (distance) C4'-P energy: -56.153 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1323.675770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.675770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.675770 (E_RNA) where: Base-Base interactions energy: -788.301 where: short stacking energy: -323.574 Base-Backbone interact. energy: -1.767 local terms energy: -335.608461 where: bonds (distance) C4'-P energy: -58.354 bonds (distance) P-C4' energy: -58.188 flat angles C4'-P-C4' energy: -72.262 flat angles P-C4'-P energy: -48.695 tors. eta vs tors. theta energy: -98.109 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1279.924295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.924295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.724295 (E_RNA) where: Base-Base interactions energy: -773.552 where: short stacking energy: -313.800 Base-Backbone interact. energy: -0.844 local terms energy: -309.327887 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -61.673 flat angles C4'-P-C4' energy: -65.354 flat angles P-C4'-P energy: -43.780 tors. eta vs tors. theta energy: -86.199 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1223.640019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.640019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.240019 (E_RNA) where: Base-Base interactions energy: -727.027 where: short stacking energy: -301.433 Base-Backbone interact. energy: -0.183 local terms energy: -302.030165 where: bonds (distance) C4'-P energy: -56.374 bonds (distance) P-C4' energy: -53.269 flat angles C4'-P-C4' energy: -63.141 flat angles P-C4'-P energy: -40.724 tors. eta vs tors. theta energy: -88.523 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1253.146118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.146118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.146118 (E_RNA) where: Base-Base interactions energy: -730.982 where: short stacking energy: -297.867 Base-Backbone interact. energy: -4.609 local terms energy: -319.554748 where: bonds (distance) C4'-P energy: -59.886 bonds (distance) P-C4' energy: -53.536 flat angles C4'-P-C4' energy: -76.314 flat angles P-C4'-P energy: -46.956 tors. eta vs tors. theta energy: -82.863 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1175.507498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.507498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.507498 (E_RNA) where: Base-Base interactions energy: -708.450 where: short stacking energy: -279.561 Base-Backbone interact. energy: 1.832 local terms energy: -270.889898 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -55.101 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -39.636 tors. eta vs tors. theta energy: -79.341 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1115.312575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.312575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.512575 (E_RNA) where: Base-Base interactions energy: -650.317 where: short stacking energy: -278.537 Base-Backbone interact. energy: -1.142 local terms energy: -264.054384 where: bonds (distance) C4'-P energy: -55.809 bonds (distance) P-C4' energy: -55.555 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -64.773 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1130.289762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.289762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.689762 (E_RNA) where: Base-Base interactions energy: -663.207 where: short stacking energy: -260.336 Base-Backbone interact. energy: 0.841 local terms energy: -275.324413 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -63.388 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -76.274 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1059.641183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.641183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.641183 (E_RNA) where: Base-Base interactions energy: -597.877 where: short stacking energy: -240.319 Base-Backbone interact. energy: -1.232 local terms energy: -262.531832 where: bonds (distance) C4'-P energy: -57.587 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -60.618 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -60.156 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1014.020578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.020578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.820578 (E_RNA) where: Base-Base interactions energy: -576.688 where: short stacking energy: -213.831 Base-Backbone interact. energy: -1.106 local terms energy: -240.027134 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -60.043 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -56.634 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1000.727980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.727980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.527980 (E_RNA) where: Base-Base interactions energy: -564.019 where: short stacking energy: -220.161 Base-Backbone interact. energy: -1.678 local terms energy: -238.831076 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -58.087 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1326.975533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.975533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.375533 (E_RNA) where: Base-Base interactions energy: -785.532 where: short stacking energy: -324.673 Base-Backbone interact. energy: -1.636 local terms energy: -338.207927 where: bonds (distance) C4'-P energy: -63.104 bonds (distance) P-C4' energy: -65.144 flat angles C4'-P-C4' energy: -71.978 flat angles P-C4'-P energy: -42.982 tors. eta vs tors. theta energy: -95.001 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1296.108407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.108407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.108407 (E_RNA) where: Base-Base interactions energy: -775.700 where: short stacking energy: -308.003 Base-Backbone interact. energy: -1.160 local terms energy: -321.247559 where: bonds (distance) C4'-P energy: -56.917 bonds (distance) P-C4' energy: -54.057 flat angles C4'-P-C4' energy: -72.937 flat angles P-C4'-P energy: -45.814 tors. eta vs tors. theta energy: -91.523 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1244.742454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.742454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.342454 (E_RNA) where: Base-Base interactions energy: -733.767 where: short stacking energy: -308.315 Base-Backbone interact. energy: -1.376 local terms energy: -315.198868 where: bonds (distance) C4'-P energy: -53.186 bonds (distance) P-C4' energy: -56.738 flat angles C4'-P-C4' energy: -71.799 flat angles P-C4'-P energy: -45.496 tors. eta vs tors. theta energy: -87.980 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1238.224647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.224647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.224647 (E_RNA) where: Base-Base interactions energy: -739.964 where: short stacking energy: -304.470 Base-Backbone interact. energy: -1.100 local terms energy: -299.160053 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -54.204 flat angles C4'-P-C4' energy: -67.636 flat angles P-C4'-P energy: -45.148 tors. eta vs tors. theta energy: -82.633 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1209.770443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.770443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.770443 (E_RNA) where: Base-Base interactions energy: -699.763 where: short stacking energy: -295.672 Base-Backbone interact. energy: -0.160 local terms energy: -320.847767 where: bonds (distance) C4'-P energy: -58.717 bonds (distance) P-C4' energy: -54.848 flat angles C4'-P-C4' energy: -62.875 flat angles P-C4'-P energy: -55.928 tors. eta vs tors. theta energy: -88.480 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1140.389087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.389087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.189087 (E_RNA) where: Base-Base interactions energy: -655.929 where: short stacking energy: -259.852 Base-Backbone interact. energy: -2.809 local terms energy: -285.450940 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -63.800 flat angles P-C4'-P energy: -40.183 tors. eta vs tors. theta energy: -80.825 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1109.363239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.363239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.363239 (E_RNA) where: Base-Base interactions energy: -628.610 where: short stacking energy: -254.989 Base-Backbone interact. energy: -1.279 local terms energy: -281.474459 where: bonds (distance) C4'-P energy: -53.418 bonds (distance) P-C4' energy: -54.592 flat angles C4'-P-C4' energy: -59.847 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -72.295 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1061.065595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.065595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.265595 (E_RNA) where: Base-Base interactions energy: -610.492 where: short stacking energy: -220.349 Base-Backbone interact. energy: -2.606 local terms energy: -248.168307 where: bonds (distance) C4'-P energy: -59.317 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -55.404 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1080.657423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.657423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.457423 (E_RNA) where: Base-Base interactions energy: -606.199 where: short stacking energy: -240.814 Base-Backbone interact. energy: -1.348 local terms energy: -276.910762 where: bonds (distance) C4'-P energy: -51.202 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -57.245 flat angles P-C4'-P energy: -47.534 tors. eta vs tors. theta energy: -74.161 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1017.089078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.089078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.089078 (E_RNA) where: Base-Base interactions energy: -583.961 where: short stacking energy: -227.253 Base-Backbone interact. energy: -1.154 local terms energy: -233.974079 where: bonds (distance) C4'-P energy: -48.099 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -39.739 tors. eta vs tors. theta energy: -56.450 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1322.974577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.974577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.174577 (E_RNA) where: Base-Base interactions energy: -770.001 where: short stacking energy: -316.477 Base-Backbone interact. energy: 1.990 local terms energy: -355.163707 where: bonds (distance) C4'-P energy: -58.986 bonds (distance) P-C4' energy: -70.353 flat angles C4'-P-C4' energy: -75.628 flat angles P-C4'-P energy: -54.486 tors. eta vs tors. theta energy: -95.712 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1297.047695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.047695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.047695 (E_RNA) where: Base-Base interactions energy: -769.568 where: short stacking energy: -299.522 Base-Backbone interact. energy: -1.544 local terms energy: -327.935518 where: bonds (distance) C4'-P energy: -61.449 bonds (distance) P-C4' energy: -68.983 flat angles C4'-P-C4' energy: -65.737 flat angles P-C4'-P energy: -42.632 tors. eta vs tors. theta energy: -89.135 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1255.439436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.439436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.639436 (E_RNA) where: Base-Base interactions energy: -745.232 where: short stacking energy: -306.688 Base-Backbone interact. energy: -1.281 local terms energy: -309.127085 where: bonds (distance) C4'-P energy: -56.208 bonds (distance) P-C4' energy: -61.544 flat angles C4'-P-C4' energy: -59.627 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -92.988 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1203.520876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.520876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.120876 (E_RNA) where: Base-Base interactions energy: -718.958 where: short stacking energy: -292.711 Base-Backbone interact. energy: -1.664 local terms energy: -288.498874 where: bonds (distance) C4'-P energy: -52.568 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -66.689 flat angles P-C4'-P energy: -40.008 tors. eta vs tors. theta energy: -78.246 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1228.362247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.362247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.762247 (E_RNA) where: Base-Base interactions energy: -717.851 where: short stacking energy: -282.677 Base-Backbone interact. energy: -0.376 local terms energy: -317.535365 where: bonds (distance) C4'-P energy: -54.880 bonds (distance) P-C4' energy: -63.112 flat angles C4'-P-C4' energy: -63.837 flat angles P-C4'-P energy: -48.796 tors. eta vs tors. theta energy: -86.909 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1160.694128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.694128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.894128 (E_RNA) where: Base-Base interactions energy: -676.508 where: short stacking energy: -265.166 Base-Backbone interact. energy: -1.456 local terms energy: -282.930072 where: bonds (distance) C4'-P energy: -54.083 bonds (distance) P-C4' energy: -53.425 flat angles C4'-P-C4' energy: -62.208 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -71.504 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1108.741131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.741131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.941131 (E_RNA) where: Base-Base interactions energy: -650.627 where: short stacking energy: -244.515 Base-Backbone interact. energy: 0.664 local terms energy: -258.978172 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -69.471 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1026.674110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.674110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.674110 (E_RNA) where: Base-Base interactions energy: -585.280 where: short stacking energy: -226.449 Base-Backbone interact. energy: -1.496 local terms energy: -241.898149 where: bonds (distance) C4'-P energy: -42.815 bonds (distance) P-C4' energy: -52.522 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -55.455 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1107.770674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.770674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.370674 (E_RNA) where: Base-Base interactions energy: -649.934 where: short stacking energy: -250.733 Base-Backbone interact. energy: -1.332 local terms energy: -262.104032 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -56.235 flat angles P-C4'-P energy: -43.621 tors. eta vs tors. theta energy: -74.873 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1020.427919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.427919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.627919 (E_RNA) where: Base-Base interactions energy: -586.934 where: short stacking energy: -212.940 Base-Backbone interact. energy: 0.860 local terms energy: -234.553678 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -56.400 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -59.458 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1346.525096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.525096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.725096 (E_RNA) where: Base-Base interactions energy: -818.328 where: short stacking energy: -332.793 Base-Backbone interact. energy: -1.801 local terms energy: -326.596566 where: bonds (distance) C4'-P energy: -60.509 bonds (distance) P-C4' energy: -61.475 flat angles C4'-P-C4' energy: -60.341 flat angles P-C4'-P energy: -54.494 tors. eta vs tors. theta energy: -89.777 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1307.864228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.864228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.264228 (E_RNA) where: Base-Base interactions energy: -770.856 where: short stacking energy: -320.858 Base-Backbone interact. energy: -0.621 local terms energy: -334.786708 where: bonds (distance) C4'-P energy: -63.272 bonds (distance) P-C4' energy: -59.747 flat angles C4'-P-C4' energy: -73.019 flat angles P-C4'-P energy: -42.589 tors. eta vs tors. theta energy: -96.159 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1277.909236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.909236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.109236 (E_RNA) where: Base-Base interactions energy: -748.884 where: short stacking energy: -303.480 Base-Backbone interact. energy: -0.928 local terms energy: -328.297480 where: bonds (distance) C4'-P energy: -56.728 bonds (distance) P-C4' energy: -58.742 flat angles C4'-P-C4' energy: -72.209 flat angles P-C4'-P energy: -48.659 tors. eta vs tors. theta energy: -91.960 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1238.284375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.284375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.684375 (E_RNA) where: Base-Base interactions energy: -721.053 where: short stacking energy: -276.527 Base-Backbone interact. energy: -2.668 local terms energy: -312.963738 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -64.514 flat angles C4'-P-C4' energy: -65.441 flat angles P-C4'-P energy: -55.314 tors. eta vs tors. theta energy: -85.781 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1185.268957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.268957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.268957 (E_RNA) where: Base-Base interactions energy: -692.203 where: short stacking energy: -293.420 Base-Backbone interact. energy: -2.685 local terms energy: -292.380705 where: bonds (distance) C4'-P energy: -55.328 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -71.964 flat angles P-C4'-P energy: -36.959 tors. eta vs tors. theta energy: -77.310 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1178.286922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.286922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.886922 (E_RNA) where: Base-Base interactions energy: -696.195 where: short stacking energy: -261.985 Base-Backbone interact. energy: -0.297 local terms energy: -287.395020 where: bonds (distance) C4'-P energy: -52.364 bonds (distance) P-C4' energy: -58.222 flat angles C4'-P-C4' energy: -56.329 flat angles P-C4'-P energy: -40.730 tors. eta vs tors. theta energy: -79.750 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1077.293469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.293469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.293469 (E_RNA) where: Base-Base interactions energy: -618.939 where: short stacking energy: -262.868 Base-Backbone interact. energy: 2.928 local terms energy: -263.282021 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -61.390 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -72.288 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1084.700672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.700672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.700672 (E_RNA) where: Base-Base interactions energy: -606.285 where: short stacking energy: -245.867 Base-Backbone interact. energy: -1.248 local terms energy: -279.167726 where: bonds (distance) C4'-P energy: -52.117 bonds (distance) P-C4' energy: -51.464 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -41.433 tors. eta vs tors. theta energy: -75.095 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1032.014708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.014708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.814708 (E_RNA) where: Base-Base interactions energy: -584.605 where: short stacking energy: -235.278 Base-Backbone interact. energy: -1.113 local terms energy: -250.097071 where: bonds (distance) C4'-P energy: -48.867 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -60.779 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1039.337683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.337683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.937683 (E_RNA) where: Base-Base interactions energy: -590.071 where: short stacking energy: -226.436 Base-Backbone interact. energy: -0.249 local terms energy: -254.618326 where: bonds (distance) C4'-P energy: -56.739 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -56.806 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1318.517944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.517944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.717944 (E_RNA) where: Base-Base interactions energy: -792.228 where: short stacking energy: -339.226 Base-Backbone interact. energy: -0.174 local terms energy: -326.316272 where: bonds (distance) C4'-P energy: -60.613 bonds (distance) P-C4' energy: -58.057 flat angles C4'-P-C4' energy: -71.992 flat angles P-C4'-P energy: -45.612 tors. eta vs tors. theta energy: -90.042 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1307.584053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.584053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.184053 (E_RNA) where: Base-Base interactions energy: -783.352 where: short stacking energy: -332.807 Base-Backbone interact. energy: -3.077 local terms energy: -326.755239 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -69.552 flat angles C4'-P-C4' energy: -64.638 flat angles P-C4'-P energy: -48.812 tors. eta vs tors. theta energy: -96.431 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1279.853649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.853649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.053649 (E_RNA) where: Base-Base interactions energy: -757.240 where: short stacking energy: -306.294 Base-Backbone interact. energy: 0.265 local terms energy: -323.078421 where: bonds (distance) C4'-P energy: -61.797 bonds (distance) P-C4' energy: -63.982 flat angles C4'-P-C4' energy: -63.637 flat angles P-C4'-P energy: -46.677 tors. eta vs tors. theta energy: -86.986 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1241.113823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.113823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.913823 (E_RNA) where: Base-Base interactions energy: -709.064 where: short stacking energy: -293.239 Base-Backbone interact. energy: -0.748 local terms energy: -335.102258 where: bonds (distance) C4'-P energy: -67.790 bonds (distance) P-C4' energy: -63.007 flat angles C4'-P-C4' energy: -61.867 flat angles P-C4'-P energy: -49.583 tors. eta vs tors. theta energy: -92.855 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1189.177507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.177507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.177507 (E_RNA) where: Base-Base interactions energy: -672.231 where: short stacking energy: -269.513 Base-Backbone interact. energy: -0.531 local terms energy: -318.415320 where: bonds (distance) C4'-P energy: -59.476 bonds (distance) P-C4' energy: -53.124 flat angles C4'-P-C4' energy: -76.911 flat angles P-C4'-P energy: -45.053 tors. eta vs tors. theta energy: -83.852 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1195.989917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.989917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.589917 (E_RNA) where: Base-Base interactions energy: -710.638 where: short stacking energy: -280.710 Base-Backbone interact. energy: -0.762 local terms energy: -290.189967 where: bonds (distance) C4'-P energy: -59.823 bonds (distance) P-C4' energy: -63.322 flat angles C4'-P-C4' energy: -62.727 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -81.118 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1072.465517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.465517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.465517 (E_RNA) where: Base-Base interactions energy: -618.637 where: short stacking energy: -244.896 Base-Backbone interact. energy: 1.260 local terms energy: -257.088321 where: bonds (distance) C4'-P energy: -60.473 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -65.146 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1062.299017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.299017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.099017 (E_RNA) where: Base-Base interactions energy: -618.444 where: short stacking energy: -254.352 Base-Backbone interact. energy: 1.574 local terms energy: -249.229084 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -39.570 tors. eta vs tors. theta energy: -69.035 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -996.536584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.536584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.536584 (E_RNA) where: Base-Base interactions energy: -566.892 where: short stacking energy: -228.637 Base-Backbone interact. energy: -1.770 local terms energy: -229.873921 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -66.000 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -53.931 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1008.339192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.339192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.139192 (E_RNA) where: Base-Base interactions energy: -582.076 where: short stacking energy: -231.151 Base-Backbone interact. energy: -3.570 local terms energy: -226.492873 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -60.212 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1307.519562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.519562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.719562 (E_RNA) where: Base-Base interactions energy: -772.086 where: short stacking energy: -332.110 Base-Backbone interact. energy: -3.018 local terms energy: -332.615629 where: bonds (distance) C4'-P energy: -59.672 bonds (distance) P-C4' energy: -60.672 flat angles C4'-P-C4' energy: -67.659 flat angles P-C4'-P energy: -47.738 tors. eta vs tors. theta energy: -96.875 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1286.221185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.221185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.221185 (E_RNA) where: Base-Base interactions energy: -766.833 where: short stacking energy: -321.378 Base-Backbone interact. energy: 0.206 local terms energy: -321.594120 where: bonds (distance) C4'-P energy: -58.993 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -74.950 flat angles P-C4'-P energy: -45.341 tors. eta vs tors. theta energy: -88.651 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1264.656546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.656546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.056546 (E_RNA) where: Base-Base interactions energy: -764.917 where: short stacking energy: -330.865 Base-Backbone interact. energy: -0.531 local terms energy: -306.608846 where: bonds (distance) C4'-P energy: -51.574 bonds (distance) P-C4' energy: -54.259 flat angles C4'-P-C4' energy: -70.265 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -88.787 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1269.326483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.326483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.326483 (E_RNA) where: Base-Base interactions energy: -758.221 where: short stacking energy: -326.342 Base-Backbone interact. energy: -0.619 local terms energy: -312.485965 where: bonds (distance) C4'-P energy: -52.651 bonds (distance) P-C4' energy: -56.811 flat angles C4'-P-C4' energy: -64.762 flat angles P-C4'-P energy: -45.757 tors. eta vs tors. theta energy: -92.506 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1195.264514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.264514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.864514 (E_RNA) where: Base-Base interactions energy: -696.678 where: short stacking energy: -290.469 Base-Backbone interact. energy: -1.326 local terms energy: -302.860400 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -56.094 flat angles C4'-P-C4' energy: -68.982 flat angles P-C4'-P energy: -44.840 tors. eta vs tors. theta energy: -86.233 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1167.362644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.362644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.162644 (E_RNA) where: Base-Base interactions energy: -692.127 where: short stacking energy: -283.646 Base-Backbone interact. energy: -0.180 local terms energy: -278.855201 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -55.287 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -38.377 tors. eta vs tors. theta energy: -81.382 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1096.372150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.372150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.972150 (E_RNA) where: Base-Base interactions energy: -633.118 where: short stacking energy: -265.300 Base-Backbone interact. energy: 1.711 local terms energy: -270.565102 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -62.929 flat angles P-C4'-P energy: -47.938 tors. eta vs tors. theta energy: -66.133 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1052.026953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.026953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.826953 (E_RNA) where: Base-Base interactions energy: -614.849 where: short stacking energy: -242.760 Base-Backbone interact. energy: -0.962 local terms energy: -249.015797 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -55.146 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -68.912 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1035.385716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.385716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.385716 (E_RNA) where: Base-Base interactions energy: -582.454 where: short stacking energy: -236.951 Base-Backbone interact. energy: -1.484 local terms energy: -253.448248 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -53.055 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -65.594 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -985.769885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.769885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.969885 (E_RNA) where: Base-Base interactions energy: -555.498 where: short stacking energy: -225.622 Base-Backbone interact. energy: -2.343 local terms energy: -228.128756 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -45.702 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1307.283386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.283386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.283386 (E_RNA) where: Base-Base interactions energy: -782.150 where: short stacking energy: -309.285 Base-Backbone interact. energy: 5.111 local terms energy: -332.243874 where: bonds (distance) C4'-P energy: -63.016 bonds (distance) P-C4' energy: -52.371 flat angles C4'-P-C4' energy: -72.037 flat angles P-C4'-P energy: -50.267 tors. eta vs tors. theta energy: -94.553 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1290.744129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.744129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.944129 (E_RNA) where: Base-Base interactions energy: -769.259 where: short stacking energy: -319.120 Base-Backbone interact. energy: 0.490 local terms energy: -331.175560 where: bonds (distance) C4'-P energy: -60.400 bonds (distance) P-C4' energy: -52.156 flat angles C4'-P-C4' energy: -75.980 flat angles P-C4'-P energy: -46.463 tors. eta vs tors. theta energy: -96.177 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1263.426067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.426067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.426067 (E_RNA) where: Base-Base interactions energy: -728.239 where: short stacking energy: -304.911 Base-Backbone interact. energy: -3.489 local terms energy: -333.698000 where: bonds (distance) C4'-P energy: -57.947 bonds (distance) P-C4' energy: -57.206 flat angles C4'-P-C4' energy: -77.305 flat angles P-C4'-P energy: -47.882 tors. eta vs tors. theta energy: -93.358 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1255.265255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.265255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.665255 (E_RNA) where: Base-Base interactions energy: -725.361 where: short stacking energy: -294.598 Base-Backbone interact. energy: -0.903 local terms energy: -327.400964 where: bonds (distance) C4'-P energy: -58.435 bonds (distance) P-C4' energy: -57.920 flat angles C4'-P-C4' energy: -71.624 flat angles P-C4'-P energy: -45.409 tors. eta vs tors. theta energy: -94.012 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1205.439710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.439710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.039710 (E_RNA) where: Base-Base interactions energy: -717.816 where: short stacking energy: -282.274 Base-Backbone interact. energy: -0.621 local terms energy: -292.602614 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -60.686 flat angles C4'-P-C4' energy: -56.477 flat angles P-C4'-P energy: -50.077 tors. eta vs tors. theta energy: -80.852 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1167.976109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.976109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.176109 (E_RNA) where: Base-Base interactions energy: -685.315 where: short stacking energy: -271.484 Base-Backbone interact. energy: 0.021 local terms energy: -291.882897 where: bonds (distance) C4'-P energy: -54.134 bonds (distance) P-C4' energy: -55.719 flat angles C4'-P-C4' energy: -63.857 flat angles P-C4'-P energy: -42.787 tors. eta vs tors. theta energy: -75.386 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1081.255182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.255182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.455182 (E_RNA) where: Base-Base interactions energy: -608.292 where: short stacking energy: -236.043 Base-Backbone interact. energy: -0.361 local terms energy: -272.801690 where: bonds (distance) C4'-P energy: -53.891 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -61.176 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -70.629 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1054.365324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.365324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.365324 (E_RNA) where: Base-Base interactions energy: -597.117 where: short stacking energy: -229.186 Base-Backbone interact. energy: -0.586 local terms energy: -258.662101 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -57.900 flat angles P-C4'-P energy: -50.141 tors. eta vs tors. theta energy: -61.755 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1025.919952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.919952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.919952 (E_RNA) where: Base-Base interactions energy: -574.054 where: short stacking energy: -231.712 Base-Backbone interact. energy: -2.280 local terms energy: -251.586539 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -59.361 flat angles C4'-P-C4' energy: -54.518 flat angles P-C4'-P energy: -38.096 tors. eta vs tors. theta energy: -54.894 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1029.070068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.070068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.070068 (E_RNA) where: Base-Base interactions energy: -615.571 where: short stacking energy: -236.784 Base-Backbone interact. energy: -1.284 local terms energy: -214.215231 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -68.592 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1314.985068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.985068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.785068 (E_RNA) where: Base-Base interactions energy: -808.290 where: short stacking energy: -331.545 Base-Backbone interact. energy: 0.448 local terms energy: -310.942887 where: bonds (distance) C4'-P energy: -61.239 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -68.925 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -91.284 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1290.717504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.717504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.917504 (E_RNA) where: Base-Base interactions energy: -792.545 where: short stacking energy: -319.603 Base-Backbone interact. energy: -1.864 local terms energy: -296.508591 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -52.525 flat angles C4'-P-C4' energy: -70.209 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -88.553 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1265.601794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.601794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.001794 (E_RNA) where: Base-Base interactions energy: -749.218 where: short stacking energy: -300.604 Base-Backbone interact. energy: -1.197 local terms energy: -313.586279 where: bonds (distance) C4'-P energy: -57.250 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -65.428 flat angles P-C4'-P energy: -50.256 tors. eta vs tors. theta energy: -91.353 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1262.074808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.074808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.474808 (E_RNA) where: Base-Base interactions energy: -748.151 where: short stacking energy: -314.318 Base-Backbone interact. energy: -2.244 local terms energy: -319.079147 where: bonds (distance) C4'-P energy: -62.411 bonds (distance) P-C4' energy: -61.222 flat angles C4'-P-C4' energy: -62.319 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -96.957 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1207.201549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.201549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.201549 (E_RNA) where: Base-Base interactions energy: -719.865 where: short stacking energy: -313.202 Base-Backbone interact. energy: 0.871 local terms energy: -290.207995 where: bonds (distance) C4'-P energy: -51.419 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -62.720 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -88.705 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1175.251051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.251051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.651051 (E_RNA) where: Base-Base interactions energy: -687.564 where: short stacking energy: -275.027 Base-Backbone interact. energy: -1.056 local terms energy: -285.030674 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -66.352 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -78.629 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1116.166369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.166369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.766369 (E_RNA) where: Base-Base interactions energy: -649.830 where: short stacking energy: -267.828 Base-Backbone interact. energy: -1.317 local terms energy: -270.619394 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -58.563 flat angles C4'-P-C4' energy: -60.368 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -75.904 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1092.176322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.176322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.576322 (E_RNA) where: Base-Base interactions energy: -622.934 where: short stacking energy: -255.209 Base-Backbone interact. energy: -1.170 local terms energy: -275.472231 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -58.066 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -66.996 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1005.108340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.108340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.908340 (E_RNA) where: Base-Base interactions energy: -564.493 where: short stacking energy: -234.338 Base-Backbone interact. energy: -0.908 local terms energy: -243.507252 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -60.146 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -993.789277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.789277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.789277 (E_RNA) where: Base-Base interactions energy: -571.234 where: short stacking energy: -219.285 Base-Backbone interact. energy: -0.284 local terms energy: -224.270723 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -56.837 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -59.809 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1309.663058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.663058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.663058 (E_RNA) where: Base-Base interactions energy: -772.394 where: short stacking energy: -305.696 Base-Backbone interact. energy: -0.975 local terms energy: -338.293918 where: bonds (distance) C4'-P energy: -64.518 bonds (distance) P-C4' energy: -56.287 flat angles C4'-P-C4' energy: -67.424 flat angles P-C4'-P energy: -57.600 tors. eta vs tors. theta energy: -92.465 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1303.770079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.770079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.570079 (E_RNA) where: Base-Base interactions energy: -783.342 where: short stacking energy: -316.173 Base-Backbone interact. energy: -0.288 local terms energy: -323.939863 where: bonds (distance) C4'-P energy: -58.197 bonds (distance) P-C4' energy: -59.024 flat angles C4'-P-C4' energy: -64.599 flat angles P-C4'-P energy: -51.824 tors. eta vs tors. theta energy: -90.295 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1287.274613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.274613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.274613 (E_RNA) where: Base-Base interactions energy: -772.818 where: short stacking energy: -320.462 Base-Backbone interact. energy: -1.298 local terms energy: -315.158249 where: bonds (distance) C4'-P energy: -52.913 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -68.467 flat angles P-C4'-P energy: -41.899 tors. eta vs tors. theta energy: -98.408 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1244.848460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.848460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.248460 (E_RNA) where: Base-Base interactions energy: -722.658 where: short stacking energy: -284.535 Base-Backbone interact. energy: -0.081 local terms energy: -320.509073 where: bonds (distance) C4'-P energy: -53.903 bonds (distance) P-C4' energy: -61.659 flat angles C4'-P-C4' energy: -68.264 flat angles P-C4'-P energy: -54.931 tors. eta vs tors. theta energy: -81.753 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1225.575141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.575141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.775141 (E_RNA) where: Base-Base interactions energy: -732.930 where: short stacking energy: -305.825 Base-Backbone interact. energy: -2.848 local terms energy: -289.996656 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -67.201 flat angles P-C4'-P energy: -42.308 tors. eta vs tors. theta energy: -86.132 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1202.968245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.968245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.968245 (E_RNA) where: Base-Base interactions energy: -680.290 where: short stacking energy: -293.974 Base-Backbone interact. energy: -0.353 local terms energy: -324.325313 where: bonds (distance) C4'-P energy: -63.445 bonds (distance) P-C4' energy: -52.039 flat angles C4'-P-C4' energy: -69.374 flat angles P-C4'-P energy: -45.984 tors. eta vs tors. theta energy: -93.483 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1138.779128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.779128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.579128 (E_RNA) where: Base-Base interactions energy: -658.640 where: short stacking energy: -258.310 Base-Backbone interact. energy: 2.158 local terms energy: -286.097684 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -64.891 flat angles C4'-P-C4' energy: -55.134 flat angles P-C4'-P energy: -44.240 tors. eta vs tors. theta energy: -71.854 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1074.579550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.579550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.779550 (E_RNA) where: Base-Base interactions energy: -600.744 where: short stacking energy: -246.553 Base-Backbone interact. energy: -1.336 local terms energy: -272.699286 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -66.159 flat angles P-C4'-P energy: -43.608 tors. eta vs tors. theta energy: -67.097 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1044.197865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.197865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.597865 (E_RNA) where: Base-Base interactions energy: -595.417 where: short stacking energy: -222.741 Base-Backbone interact. energy: -0.637 local terms energy: -255.543956 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -57.183 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -59.113 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -987.084348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.084348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.084348 (E_RNA) where: Base-Base interactions energy: -570.801 where: short stacking energy: -232.138 Base-Backbone interact. energy: -0.018 local terms energy: -218.265017 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -53.962 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -57.062 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1314.366672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.366672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.166672 (E_RNA) where: Base-Base interactions energy: -776.843 where: short stacking energy: -333.793 Base-Backbone interact. energy: -1.912 local terms energy: -339.411504 where: bonds (distance) C4'-P energy: -63.513 bonds (distance) P-C4' energy: -63.250 flat angles C4'-P-C4' energy: -72.035 flat angles P-C4'-P energy: -50.350 tors. eta vs tors. theta energy: -90.264 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1339.657070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.657070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.057070 (E_RNA) where: Base-Base interactions energy: -793.826 where: short stacking energy: -328.090 Base-Backbone interact. energy: -0.638 local terms energy: -343.593235 where: bonds (distance) C4'-P energy: -67.168 bonds (distance) P-C4' energy: -63.182 flat angles C4'-P-C4' energy: -68.331 flat angles P-C4'-P energy: -54.385 tors. eta vs tors. theta energy: -90.527 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1288.125528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.125528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.525528 (E_RNA) where: Base-Base interactions energy: -770.297 where: short stacking energy: -308.221 Base-Backbone interact. energy: 1.020 local terms energy: -317.248330 where: bonds (distance) C4'-P energy: -58.895 bonds (distance) P-C4' energy: -63.338 flat angles C4'-P-C4' energy: -63.082 flat angles P-C4'-P energy: -43.150 tors. eta vs tors. theta energy: -88.783 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1243.023382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.023382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.623382 (E_RNA) where: Base-Base interactions energy: -734.831 where: short stacking energy: -297.666 Base-Backbone interact. energy: 1.043 local terms energy: -314.835309 where: bonds (distance) C4'-P energy: -57.185 bonds (distance) P-C4' energy: -58.154 flat angles C4'-P-C4' energy: -64.951 flat angles P-C4'-P energy: -46.786 tors. eta vs tors. theta energy: -87.759 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1210.281061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.281061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.281061 (E_RNA) where: Base-Base interactions energy: -707.382 where: short stacking energy: -289.467 Base-Backbone interact. energy: -0.502 local terms energy: -304.396590 where: bonds (distance) C4'-P energy: -53.460 bonds (distance) P-C4' energy: -54.428 flat angles C4'-P-C4' energy: -63.088 flat angles P-C4'-P energy: -48.365 tors. eta vs tors. theta energy: -85.056 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1174.741631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.741631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.941631 (E_RNA) where: Base-Base interactions energy: -683.707 where: short stacking energy: -280.660 Base-Backbone interact. energy: -0.123 local terms energy: -291.111221 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -56.412 flat angles C4'-P-C4' energy: -63.014 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -87.250 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1124.327522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.327522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.327522 (E_RNA) where: Base-Base interactions energy: -655.306 where: short stacking energy: -250.308 Base-Backbone interact. energy: -0.814 local terms energy: -270.206911 where: bonds (distance) C4'-P energy: -47.692 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -61.413 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -74.893 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1026.902834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.902834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.902834 (E_RNA) where: Base-Base interactions energy: -567.135 where: short stacking energy: -229.639 Base-Backbone interact. energy: -1.612 local terms energy: -260.155913 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -57.005 flat angles C4'-P-C4' energy: -57.587 flat angles P-C4'-P energy: -45.088 tors. eta vs tors. theta energy: -54.904 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1040.757020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.757020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.757020 (E_RNA) where: Base-Base interactions energy: -587.217 where: short stacking energy: -247.166 Base-Backbone interact. energy: -0.549 local terms energy: -254.991612 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -62.899 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -995.983058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.983058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.783058 (E_RNA) where: Base-Base interactions energy: -563.117 where: short stacking energy: -207.163 Base-Backbone interact. energy: -1.040 local terms energy: -235.625684 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -39.160 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1302.669468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.669468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.469468 (E_RNA) where: Base-Base interactions energy: -775.488 where: short stacking energy: -315.661 Base-Backbone interact. energy: -1.851 local terms energy: -329.129879 where: bonds (distance) C4'-P energy: -61.797 bonds (distance) P-C4' energy: -60.725 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -47.881 tors. eta vs tors. theta energy: -88.709 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1303.532164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.532164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.732164 (E_RNA) where: Base-Base interactions energy: -775.432 where: short stacking energy: -317.364 Base-Backbone interact. energy: -1.000 local terms energy: -327.300502 where: bonds (distance) C4'-P energy: -61.692 bonds (distance) P-C4' energy: -60.012 flat angles C4'-P-C4' energy: -69.303 flat angles P-C4'-P energy: -45.782 tors. eta vs tors. theta energy: -90.512 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1263.372099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.372099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.172099 (E_RNA) where: Base-Base interactions energy: -749.085 where: short stacking energy: -289.484 Base-Backbone interact. energy: -1.916 local terms energy: -316.170606 where: bonds (distance) C4'-P energy: -64.408 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -65.911 flat angles P-C4'-P energy: -47.910 tors. eta vs tors. theta energy: -88.271 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1239.680095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.680095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.680095 (E_RNA) where: Base-Base interactions energy: -744.566 where: short stacking energy: -295.360 Base-Backbone interact. energy: -2.098 local terms energy: -295.015925 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -60.296 flat angles C4'-P-C4' energy: -63.307 flat angles P-C4'-P energy: -43.442 tors. eta vs tors. theta energy: -85.625 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1210.054826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.054826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.054826 (E_RNA) where: Base-Base interactions energy: -706.270 where: short stacking energy: -295.388 Base-Backbone interact. energy: -2.074 local terms energy: -303.710118 where: bonds (distance) C4'-P energy: -57.875 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -64.667 flat angles P-C4'-P energy: -43.909 tors. eta vs tors. theta energy: -85.176 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1183.176329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.176329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.976329 (E_RNA) where: Base-Base interactions energy: -683.882 where: short stacking energy: -278.858 Base-Backbone interact. energy: 4.088 local terms energy: -307.182480 where: bonds (distance) C4'-P energy: -54.713 bonds (distance) P-C4' energy: -62.986 flat angles C4'-P-C4' energy: -65.987 flat angles P-C4'-P energy: -41.347 tors. eta vs tors. theta energy: -82.150 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1074.233296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.233296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.233296 (E_RNA) where: Base-Base interactions energy: -595.067 where: short stacking energy: -238.208 Base-Backbone interact. energy: -0.728 local terms energy: -280.438318 where: bonds (distance) C4'-P energy: -56.214 bonds (distance) P-C4' energy: -59.699 flat angles C4'-P-C4' energy: -61.030 flat angles P-C4'-P energy: -41.062 tors. eta vs tors. theta energy: -62.434 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1060.627605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.627605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.227605 (E_RNA) where: Base-Base interactions energy: -623.415 where: short stacking energy: -241.566 Base-Backbone interact. energy: -1.252 local terms energy: -241.559933 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -60.402 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -64.604 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -992.416121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.416121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.416121 (E_RNA) where: Base-Base interactions energy: -559.073 where: short stacking energy: -229.070 Base-Backbone interact. energy: 0.808 local terms energy: -236.150706 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -54.552 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -52.848 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -986.035636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.035636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.435636 (E_RNA) where: Base-Base interactions energy: -555.567 where: short stacking energy: -205.677 Base-Backbone interact. energy: -0.233 local terms energy: -237.635478 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -54.923 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -52.782 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1316.504977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.504977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.904977 (E_RNA) where: Base-Base interactions energy: -782.946 where: short stacking energy: -322.284 Base-Backbone interact. energy: -2.823 local terms energy: -329.136356 where: bonds (distance) C4'-P energy: -60.003 bonds (distance) P-C4' energy: -55.674 flat angles C4'-P-C4' energy: -61.980 flat angles P-C4'-P energy: -55.066 tors. eta vs tors. theta energy: -96.414 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1313.073369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.073369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.473369 (E_RNA) where: Base-Base interactions energy: -790.040 where: short stacking energy: -324.535 Base-Backbone interact. energy: -2.611 local terms energy: -318.822466 where: bonds (distance) C4'-P energy: -54.424 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -66.966 flat angles P-C4'-P energy: -51.355 tors. eta vs tors. theta energy: -95.588 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1275.629127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.629127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.429127 (E_RNA) where: Base-Base interactions energy: -756.553 where: short stacking energy: -304.057 Base-Backbone interact. energy: -0.612 local terms energy: -322.263735 where: bonds (distance) C4'-P energy: -58.686 bonds (distance) P-C4' energy: -60.754 flat angles C4'-P-C4' energy: -72.956 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -90.099 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1250.212609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.212609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.412609 (E_RNA) where: Base-Base interactions energy: -765.655 where: short stacking energy: -292.267 Base-Backbone interact. energy: 0.181 local terms energy: -284.939181 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -73.849 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -81.593 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1203.390534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.390534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.190534 (E_RNA) where: Base-Base interactions energy: -719.704 where: short stacking energy: -297.028 Base-Backbone interact. energy: 0.555 local terms energy: -297.041939 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -65.196 flat angles P-C4'-P energy: -48.307 tors. eta vs tors. theta energy: -81.463 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1172.411220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.411220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.611220 (E_RNA) where: Base-Base interactions energy: -677.953 where: short stacking energy: -283.670 Base-Backbone interact. energy: -1.980 local terms energy: -301.677630 where: bonds (distance) C4'-P energy: -53.361 bonds (distance) P-C4' energy: -60.222 flat angles C4'-P-C4' energy: -57.892 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -92.304 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1091.885328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.885328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.885328 (E_RNA) where: Base-Base interactions energy: -627.931 where: short stacking energy: -252.916 Base-Backbone interact. energy: 0.012 local terms energy: -265.966059 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -60.290 flat angles P-C4'-P energy: -50.061 tors. eta vs tors. theta energy: -60.792 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1066.347083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.347083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.347083 (E_RNA) where: Base-Base interactions energy: -610.513 where: short stacking energy: -246.068 Base-Backbone interact. energy: -0.952 local terms energy: -256.882561 where: bonds (distance) C4'-P energy: -53.506 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -65.212 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1019.205299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.205299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.605299 (E_RNA) where: Base-Base interactions energy: -565.210 where: short stacking energy: -222.435 Base-Backbone interact. energy: 0.003 local terms energy: -261.398462 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -73.539 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -994.019682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.019682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.219682 (E_RNA) where: Base-Base interactions energy: -576.428 where: short stacking energy: -237.747 Base-Backbone interact. energy: 6.109 local terms energy: -232.901237 where: bonds (distance) C4'-P energy: -55.262 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1323.278937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.278937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.278937 (E_RNA) where: Base-Base interactions energy: -794.617 where: short stacking energy: -328.493 Base-Backbone interact. energy: 0.408 local terms energy: -331.069713 where: bonds (distance) C4'-P energy: -58.660 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -71.230 flat angles P-C4'-P energy: -52.563 tors. eta vs tors. theta energy: -95.482 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1307.228779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.228779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.628779 (E_RNA) where: Base-Base interactions energy: -778.242 where: short stacking energy: -308.786 Base-Backbone interact. energy: -2.270 local terms energy: -325.116663 where: bonds (distance) C4'-P energy: -60.526 bonds (distance) P-C4' energy: -60.593 flat angles C4'-P-C4' energy: -70.478 flat angles P-C4'-P energy: -46.735 tors. eta vs tors. theta energy: -86.784 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1261.498219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.498219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.898219 (E_RNA) where: Base-Base interactions energy: -737.575 where: short stacking energy: -300.558 Base-Backbone interact. energy: -0.587 local terms energy: -321.736241 where: bonds (distance) C4'-P energy: -65.382 bonds (distance) P-C4' energy: -54.837 flat angles C4'-P-C4' energy: -71.896 flat angles P-C4'-P energy: -48.233 tors. eta vs tors. theta energy: -81.388 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1253.139217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.139217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.939217 (E_RNA) where: Base-Base interactions energy: -750.168 where: short stacking energy: -290.105 Base-Backbone interact. energy: 2.441 local terms energy: -309.212629 where: bonds (distance) C4'-P energy: -54.321 bonds (distance) P-C4' energy: -59.735 flat angles C4'-P-C4' energy: -69.622 flat angles P-C4'-P energy: -47.183 tors. eta vs tors. theta energy: -78.352 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1216.469275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.469275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.069275 (E_RNA) where: Base-Base interactions energy: -727.834 where: short stacking energy: -308.570 Base-Backbone interact. energy: -0.620 local terms energy: -293.615331 where: bonds (distance) C4'-P energy: -55.610 bonds (distance) P-C4' energy: -48.601 flat angles C4'-P-C4' energy: -69.974 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -80.738 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1178.826869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.826869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.026869 (E_RNA) where: Base-Base interactions energy: -672.272 where: short stacking energy: -290.941 Base-Backbone interact. energy: -1.312 local terms energy: -305.442553 where: bonds (distance) C4'-P energy: -54.611 bonds (distance) P-C4' energy: -58.456 flat angles C4'-P-C4' energy: -61.462 flat angles P-C4'-P energy: -42.486 tors. eta vs tors. theta energy: -88.427 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1060.379181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.379181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.579181 (E_RNA) where: Base-Base interactions energy: -602.472 where: short stacking energy: -249.418 Base-Backbone interact. energy: -0.349 local terms energy: -257.757364 where: bonds (distance) C4'-P energy: -58.053 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -59.637 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -72.080 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1028.061957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.061957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.261957 (E_RNA) where: Base-Base interactions energy: -580.534 where: short stacking energy: -223.873 Base-Backbone interact. energy: 0.257 local terms energy: -247.984706 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -62.787 flat angles P-C4'-P energy: -42.515 tors. eta vs tors. theta energy: -54.669 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1071.216648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.216648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.016648 (E_RNA) where: Base-Base interactions energy: -622.193 where: short stacking energy: -252.243 Base-Backbone interact. energy: 6.661 local terms energy: -259.485096 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -56.409 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -43.973 tors. eta vs tors. theta energy: -63.441 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -978.837940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.837940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.837940 (E_RNA) where: Base-Base interactions energy: -554.171 where: short stacking energy: -214.740 Base-Backbone interact. energy: -0.692 local terms energy: -234.975443 where: bonds (distance) C4'-P energy: -48.187 bonds (distance) P-C4' energy: -60.780 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -52.803 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1327.011844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.011844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.211844 (E_RNA) where: Base-Base interactions energy: -798.085 where: short stacking energy: -324.540 Base-Backbone interact. energy: 0.330 local terms energy: -329.456864 where: bonds (distance) C4'-P energy: -62.513 bonds (distance) P-C4' energy: -58.525 flat angles C4'-P-C4' energy: -66.008 flat angles P-C4'-P energy: -51.387 tors. eta vs tors. theta energy: -91.024 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1268.371000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.371000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.571000 (E_RNA) where: Base-Base interactions energy: -759.135 where: short stacking energy: -306.083 Base-Backbone interact. energy: -2.607 local terms energy: -306.829275 where: bonds (distance) C4'-P energy: -53.495 bonds (distance) P-C4' energy: -63.355 flat angles C4'-P-C4' energy: -70.957 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -84.643 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1264.575763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.575763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.775763 (E_RNA) where: Base-Base interactions energy: -753.617 where: short stacking energy: -290.660 Base-Backbone interact. energy: 3.948 local terms energy: -315.106803 where: bonds (distance) C4'-P energy: -63.606 bonds (distance) P-C4' energy: -63.024 flat angles C4'-P-C4' energy: -65.270 flat angles P-C4'-P energy: -40.395 tors. eta vs tors. theta energy: -82.811 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1226.948089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.948089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.148089 (E_RNA) where: Base-Base interactions energy: -724.886 where: short stacking energy: -292.893 Base-Backbone interact. energy: -0.927 local terms energy: -301.334153 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -58.876 flat angles C4'-P-C4' energy: -67.955 flat angles P-C4'-P energy: -45.215 tors. eta vs tors. theta energy: -81.653 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1233.101769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.101769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.901769 (E_RNA) where: Base-Base interactions energy: -755.305 where: short stacking energy: -305.510 Base-Backbone interact. energy: -1.758 local terms energy: -279.838888 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -64.773 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -84.254 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1179.880164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.880164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.080164 (E_RNA) where: Base-Base interactions energy: -687.406 where: short stacking energy: -276.170 Base-Backbone interact. energy: -1.483 local terms energy: -291.191272 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -62.231 flat angles P-C4'-P energy: -42.314 tors. eta vs tors. theta energy: -87.951 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1102.516424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.516424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.316424 (E_RNA) where: Base-Base interactions energy: -626.886 where: short stacking energy: -243.298 Base-Backbone interact. energy: -0.578 local terms energy: -278.852464 where: bonds (distance) C4'-P energy: -47.735 bonds (distance) P-C4' energy: -58.903 flat angles C4'-P-C4' energy: -58.905 flat angles P-C4'-P energy: -46.013 tors. eta vs tors. theta energy: -67.298 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1052.479293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.479293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.279293 (E_RNA) where: Base-Base interactions energy: -590.397 where: short stacking energy: -230.829 Base-Backbone interact. energy: -1.131 local terms energy: -264.750410 where: bonds (distance) C4'-P energy: -57.125 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -57.785 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -65.920 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1047.137418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.137418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.937418 (E_RNA) where: Base-Base interactions energy: -596.828 where: short stacking energy: -239.834 Base-Backbone interact. energy: -2.507 local terms energy: -251.602339 where: bonds (distance) C4'-P energy: -57.865 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -61.103 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -64.757 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1013.988764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.988764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.988764 (E_RNA) where: Base-Base interactions energy: -578.648 where: short stacking energy: -223.693 Base-Backbone interact. energy: -0.016 local terms energy: -237.324454 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -61.746 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1323.642716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.642716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.042716 (E_RNA) where: Base-Base interactions energy: -802.404 where: short stacking energy: -326.581 Base-Backbone interact. energy: -2.018 local terms energy: -317.620903 where: bonds (distance) C4'-P energy: -52.797 bonds (distance) P-C4' energy: -59.559 flat angles C4'-P-C4' energy: -70.430 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -98.428 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1267.216383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.216383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.416383 (E_RNA) where: Base-Base interactions energy: -741.122 where: short stacking energy: -314.574 Base-Backbone interact. energy: -1.269 local terms energy: -325.025059 where: bonds (distance) C4'-P energy: -59.448 bonds (distance) P-C4' energy: -61.839 flat angles C4'-P-C4' energy: -68.467 flat angles P-C4'-P energy: -48.855 tors. eta vs tors. theta energy: -86.416 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1252.414049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.414049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.414049 (E_RNA) where: Base-Base interactions energy: -743.569 where: short stacking energy: -286.749 Base-Backbone interact. energy: -2.611 local terms energy: -308.233741 where: bonds (distance) C4'-P energy: -56.304 bonds (distance) P-C4' energy: -65.040 flat angles C4'-P-C4' energy: -60.575 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -89.799 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1233.626397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.626397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.426397 (E_RNA) where: Base-Base interactions energy: -730.783 where: short stacking energy: -294.485 Base-Backbone interact. energy: -0.562 local terms energy: -306.081931 where: bonds (distance) C4'-P energy: -56.274 bonds (distance) P-C4' energy: -57.475 flat angles C4'-P-C4' energy: -57.785 flat angles P-C4'-P energy: -47.980 tors. eta vs tors. theta energy: -86.568 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1239.287084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.287084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.287084 (E_RNA) where: Base-Base interactions energy: -748.301 where: short stacking energy: -288.192 Base-Backbone interact. energy: -0.450 local terms energy: -301.536715 where: bonds (distance) C4'-P energy: -56.894 bonds (distance) P-C4' energy: -56.828 flat angles C4'-P-C4' energy: -64.980 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -85.992 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1146.922753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.922753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.322753 (E_RNA) where: Base-Base interactions energy: -667.970 where: short stacking energy: -277.585 Base-Backbone interact. energy: -1.195 local terms energy: -276.157753 where: bonds (distance) C4'-P energy: -52.448 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -59.477 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -77.985 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1140.398611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.398611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.398611 (E_RNA) where: Base-Base interactions energy: -654.234 where: short stacking energy: -264.389 Base-Backbone interact. energy: -2.373 local terms energy: -285.791158 where: bonds (distance) C4'-P energy: -54.325 bonds (distance) P-C4' energy: -54.402 flat angles C4'-P-C4' energy: -59.460 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -84.765 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1065.786169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.786169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.386169 (E_RNA) where: Base-Base interactions energy: -600.804 where: short stacking energy: -242.645 Base-Backbone interact. energy: 3.841 local terms energy: -274.423281 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -56.753 flat angles C4'-P-C4' energy: -61.956 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -68.409 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1013.130534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.130534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.130534 (E_RNA) where: Base-Base interactions energy: -586.193 where: short stacking energy: -225.744 Base-Backbone interact. energy: 0.752 local terms energy: -229.689668 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -57.934 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -993.753900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.753900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.753900 (E_RNA) where: Base-Base interactions energy: -570.115 where: short stacking energy: -223.617 Base-Backbone interact. energy: -2.467 local terms energy: -223.171222 where: bonds (distance) C4'-P energy: -52.655 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1322.955086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.955086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.355086 (E_RNA) where: Base-Base interactions energy: -788.837 where: short stacking energy: -315.942 Base-Backbone interact. energy: 0.987 local terms energy: -333.504889 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -63.016 flat angles C4'-P-C4' energy: -67.540 flat angles P-C4'-P energy: -47.892 tors. eta vs tors. theta energy: -100.646 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1304.792689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.792689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.992689 (E_RNA) where: Base-Base interactions energy: -778.662 where: short stacking energy: -309.856 Base-Backbone interact. energy: -4.284 local terms energy: -322.046569 where: bonds (distance) C4'-P energy: -66.996 bonds (distance) P-C4' energy: -58.012 flat angles C4'-P-C4' energy: -59.377 flat angles P-C4'-P energy: -44.552 tors. eta vs tors. theta energy: -93.109 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1268.445352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.445352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.445352 (E_RNA) where: Base-Base interactions energy: -770.713 where: short stacking energy: -326.190 Base-Backbone interact. energy: -2.010 local terms energy: -297.721923 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -56.351 flat angles C4'-P-C4' energy: -75.369 flat angles P-C4'-P energy: -44.459 tors. eta vs tors. theta energy: -84.474 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1222.689616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.689616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.689616 (E_RNA) where: Base-Base interactions energy: -710.640 where: short stacking energy: -310.385 Base-Backbone interact. energy: -0.235 local terms energy: -313.814718 where: bonds (distance) C4'-P energy: -49.850 bonds (distance) P-C4' energy: -59.796 flat angles C4'-P-C4' energy: -68.624 flat angles P-C4'-P energy: -47.652 tors. eta vs tors. theta energy: -87.892 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1217.327897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.327897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.527897 (E_RNA) where: Base-Base interactions energy: -741.652 where: short stacking energy: -286.157 Base-Backbone interact. energy: -1.239 local terms energy: -274.636516 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -52.802 flat angles C4'-P-C4' energy: -62.263 flat angles P-C4'-P energy: -37.952 tors. eta vs tors. theta energy: -84.839 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1172.003519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.003519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.403519 (E_RNA) where: Base-Base interactions energy: -679.492 where: short stacking energy: -275.476 Base-Backbone interact. energy: -2.634 local terms energy: -297.277693 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -66.008 flat angles P-C4'-P energy: -44.101 tors. eta vs tors. theta energy: -86.999 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1138.931866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.931866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.531866 (E_RNA) where: Base-Base interactions energy: -660.726 where: short stacking energy: -264.910 Base-Backbone interact. energy: -0.866 local terms energy: -282.939390 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -55.317 flat angles C4'-P-C4' energy: -69.643 flat angles P-C4'-P energy: -44.037 tors. eta vs tors. theta energy: -70.920 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1057.036753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.036753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.836753 (E_RNA) where: Base-Base interactions energy: -606.418 where: short stacking energy: -239.446 Base-Backbone interact. energy: 3.879 local terms energy: -258.297931 where: bonds (distance) C4'-P energy: -53.635 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -61.560 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -53.946 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -999.295669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.295669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.895669 (E_RNA) where: Base-Base interactions energy: -550.996 where: short stacking energy: -220.622 Base-Backbone interact. energy: -1.598 local terms energy: -252.302075 where: bonds (distance) C4'-P energy: -52.785 bonds (distance) P-C4' energy: -58.426 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -53.167 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -966.580830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.580830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.180830 (E_RNA) where: Base-Base interactions energy: -576.449 where: short stacking energy: -228.077 Base-Backbone interact. energy: 0.825 local terms energy: -196.556497 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -55.346 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1316.549332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.549332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.349332 (E_RNA) where: Base-Base interactions energy: -796.540 where: short stacking energy: -330.904 Base-Backbone interact. energy: -1.230 local terms energy: -331.578768 where: bonds (distance) C4'-P energy: -58.219 bonds (distance) P-C4' energy: -66.428 flat angles C4'-P-C4' energy: -67.275 flat angles P-C4'-P energy: -50.654 tors. eta vs tors. theta energy: -89.003 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1304.834605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.834605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.234605 (E_RNA) where: Base-Base interactions energy: -782.344 where: short stacking energy: -305.065 Base-Backbone interact. energy: -1.578 local terms energy: -328.312392 where: bonds (distance) C4'-P energy: -60.914 bonds (distance) P-C4' energy: -68.085 flat angles C4'-P-C4' energy: -66.856 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -94.820 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1230.519182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.519182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.719182 (E_RNA) where: Base-Base interactions energy: -728.013 where: short stacking energy: -309.245 Base-Backbone interact. energy: 0.415 local terms energy: -303.120920 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -67.002 flat angles C4'-P-C4' energy: -70.392 flat angles P-C4'-P energy: -43.286 tors. eta vs tors. theta energy: -74.018 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1219.815757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.815757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.815757 (E_RNA) where: Base-Base interactions energy: -739.257 where: short stacking energy: -294.272 Base-Backbone interact. energy: -3.139 local terms energy: -279.419951 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -59.206 flat angles C4'-P-C4' energy: -65.536 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -77.922 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1182.122442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.122442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.322442 (E_RNA) where: Base-Base interactions energy: -686.535 where: short stacking energy: -262.392 Base-Backbone interact. energy: -1.244 local terms energy: -294.542513 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -58.184 flat angles C4'-P-C4' energy: -64.354 flat angles P-C4'-P energy: -45.394 tors. eta vs tors. theta energy: -78.063 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1206.435345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.435345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.635345 (E_RNA) where: Base-Base interactions energy: -718.099 where: short stacking energy: -272.971 Base-Backbone interact. energy: 1.863 local terms energy: -290.399047 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -61.850 flat angles C4'-P-C4' energy: -63.150 flat angles P-C4'-P energy: -42.913 tors. eta vs tors. theta energy: -80.669 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1115.250739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.250739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.650739 (E_RNA) where: Base-Base interactions energy: -645.821 where: short stacking energy: -273.686 Base-Backbone interact. energy: -1.519 local terms energy: -275.310785 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -63.828 flat angles P-C4'-P energy: -40.798 tors. eta vs tors. theta energy: -76.200 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1038.960257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.960257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.160257 (E_RNA) where: Base-Base interactions energy: -611.728 where: short stacking energy: -242.886 Base-Backbone interact. energy: 0.566 local terms energy: -227.997566 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -60.555 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -990.193603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.193603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.793603 (E_RNA) where: Base-Base interactions energy: -560.677 where: short stacking energy: -226.848 Base-Backbone interact. energy: -2.393 local terms energy: -232.724170 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -56.846 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -53.505 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -993.243102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.243102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.243102 (E_RNA) where: Base-Base interactions energy: -585.682 where: short stacking energy: -223.922 Base-Backbone interact. energy: -0.852 local terms energy: -226.708780 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -49.198 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -63.139 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1330.938966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.938966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.138966 (E_RNA) where: Base-Base interactions energy: -793.714 where: short stacking energy: -329.559 Base-Backbone interact. energy: -1.499 local terms energy: -344.925491 where: bonds (distance) C4'-P energy: -59.664 bonds (distance) P-C4' energy: -59.860 flat angles C4'-P-C4' energy: -73.112 flat angles P-C4'-P energy: -56.362 tors. eta vs tors. theta energy: -95.927 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1299.475123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.475123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.075123 (E_RNA) where: Base-Base interactions energy: -783.885 where: short stacking energy: -316.056 Base-Backbone interact. energy: -0.756 local terms energy: -320.434066 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -66.459 flat angles C4'-P-C4' energy: -70.699 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -90.544 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1242.784963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.784963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.984963 (E_RNA) where: Base-Base interactions energy: -729.348 where: short stacking energy: -306.154 Base-Backbone interact. energy: -0.493 local terms energy: -313.144091 where: bonds (distance) C4'-P energy: -54.468 bonds (distance) P-C4' energy: -57.658 flat angles C4'-P-C4' energy: -64.972 flat angles P-C4'-P energy: -48.694 tors. eta vs tors. theta energy: -87.352 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1219.367169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.367169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.567169 (E_RNA) where: Base-Base interactions energy: -727.005 where: short stacking energy: -292.526 Base-Backbone interact. energy: -3.050 local terms energy: -289.511994 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -57.357 flat angles C4'-P-C4' energy: -65.198 flat angles P-C4'-P energy: -42.621 tors. eta vs tors. theta energy: -77.668 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1169.899198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.899198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.299198 (E_RNA) where: Base-Base interactions energy: -681.869 where: short stacking energy: -285.738 Base-Backbone interact. energy: 1.512 local terms energy: -287.942219 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -58.311 flat angles C4'-P-C4' energy: -70.384 flat angles P-C4'-P energy: -42.945 tors. eta vs tors. theta energy: -75.032 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1208.293016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.293016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.693016 (E_RNA) where: Base-Base interactions energy: -707.432 where: short stacking energy: -287.960 Base-Backbone interact. energy: -0.620 local terms energy: -298.641271 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -52.134 flat angles C4'-P-C4' energy: -62.467 flat angles P-C4'-P energy: -51.269 tors. eta vs tors. theta energy: -85.464 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1099.559209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.559209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.559209 (E_RNA) where: Base-Base interactions energy: -650.613 where: short stacking energy: -271.561 Base-Backbone interact. energy: -1.316 local terms energy: -249.630557 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -40.325 tors. eta vs tors. theta energy: -74.948 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1101.008477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.008477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.008477 (E_RNA) where: Base-Base interactions energy: -631.517 where: short stacking energy: -242.434 Base-Backbone interact. energy: -1.027 local terms energy: -270.464896 where: bonds (distance) C4'-P energy: -56.459 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -64.232 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -67.807 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1015.777744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.777744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.577744 (E_RNA) where: Base-Base interactions energy: -576.859 where: short stacking energy: -217.625 Base-Backbone interact. energy: -3.495 local terms energy: -248.223755 where: bonds (distance) C4'-P energy: -57.939 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -37.365 tors. eta vs tors. theta energy: -57.916 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1002.315726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.315726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.715726 (E_RNA) where: Base-Base interactions energy: -577.269 where: short stacking energy: -227.988 Base-Backbone interact. energy: -0.357 local terms energy: -241.089286 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -57.919 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -62.315 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1316.184552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.184552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.984552 (E_RNA) where: Base-Base interactions energy: -791.774 where: short stacking energy: -316.686 Base-Backbone interact. energy: 0.375 local terms energy: -328.585608 where: bonds (distance) C4'-P energy: -56.155 bonds (distance) P-C4' energy: -66.540 flat angles C4'-P-C4' energy: -66.770 flat angles P-C4'-P energy: -49.603 tors. eta vs tors. theta energy: -89.517 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1304.890410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.890410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.090410 (E_RNA) where: Base-Base interactions energy: -764.925 where: short stacking energy: -311.799 Base-Backbone interact. energy: -2.100 local terms energy: -338.065609 where: bonds (distance) C4'-P energy: -64.100 bonds (distance) P-C4' energy: -62.044 flat angles C4'-P-C4' energy: -65.994 flat angles P-C4'-P energy: -54.139 tors. eta vs tors. theta energy: -91.789 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1255.490563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.490563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.490563 (E_RNA) where: Base-Base interactions energy: -731.165 where: short stacking energy: -318.997 Base-Backbone interact. energy: -1.714 local terms energy: -324.612055 where: bonds (distance) C4'-P energy: -55.089 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -70.194 flat angles P-C4'-P energy: -52.590 tors. eta vs tors. theta energy: -93.450 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1220.523325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.523325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.723325 (E_RNA) where: Base-Base interactions energy: -714.745 where: short stacking energy: -261.216 Base-Backbone interact. energy: -0.376 local terms energy: -305.602061 where: bonds (distance) C4'-P energy: -60.809 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -67.809 flat angles P-C4'-P energy: -47.721 tors. eta vs tors. theta energy: -73.300 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1230.120166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.120166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.920166 (E_RNA) where: Base-Base interactions energy: -729.539 where: short stacking energy: -281.386 Base-Backbone interact. energy: -0.926 local terms energy: -303.454430 where: bonds (distance) C4'-P energy: -62.653 bonds (distance) P-C4' energy: -52.855 flat angles C4'-P-C4' energy: -63.780 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -85.447 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1141.460275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.460275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.060275 (E_RNA) where: Base-Base interactions energy: -675.447 where: short stacking energy: -257.847 Base-Backbone interact. energy: -1.267 local terms energy: -270.345779 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -44.391 tors. eta vs tors. theta energy: -81.193 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1108.188200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.188200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.388200 (E_RNA) where: Base-Base interactions energy: -634.592 where: short stacking energy: -255.097 Base-Backbone interact. energy: -1.987 local terms energy: -271.809241 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -67.528 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -70.732 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1105.806279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.806279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.406279 (E_RNA) where: Base-Base interactions energy: -623.295 where: short stacking energy: -254.603 Base-Backbone interact. energy: -1.940 local terms energy: -286.171840 where: bonds (distance) C4'-P energy: -54.261 bonds (distance) P-C4' energy: -56.392 flat angles C4'-P-C4' energy: -60.171 flat angles P-C4'-P energy: -40.597 tors. eta vs tors. theta energy: -74.751 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1017.457222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.457222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.257222 (E_RNA) where: Base-Base interactions energy: -581.338 where: short stacking energy: -234.629 Base-Backbone interact. energy: 0.193 local terms energy: -249.111929 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -62.821 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1006.838888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.838888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.838888 (E_RNA) where: Base-Base interactions energy: -569.456 where: short stacking energy: -216.895 Base-Backbone interact. energy: 0.270 local terms energy: -239.653057 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -55.825 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -58.505 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1337.797946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.797946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.997946 (E_RNA) where: Base-Base interactions energy: -816.516 where: short stacking energy: -325.395 Base-Backbone interact. energy: -1.776 local terms energy: -319.706109 where: bonds (distance) C4'-P energy: -52.735 bonds (distance) P-C4' energy: -60.789 flat angles C4'-P-C4' energy: -71.056 flat angles P-C4'-P energy: -40.563 tors. eta vs tors. theta energy: -94.563 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1308.728901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.728901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.728901 (E_RNA) where: Base-Base interactions energy: -787.979 where: short stacking energy: -313.092 Base-Backbone interact. energy: -1.712 local terms energy: -321.038315 where: bonds (distance) C4'-P energy: -55.034 bonds (distance) P-C4' energy: -64.859 flat angles C4'-P-C4' energy: -66.605 flat angles P-C4'-P energy: -43.757 tors. eta vs tors. theta energy: -90.783 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1240.998134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.998134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.398134 (E_RNA) where: Base-Base interactions energy: -716.485 where: short stacking energy: -305.296 Base-Backbone interact. energy: -1.431 local terms energy: -321.481927 where: bonds (distance) C4'-P energy: -46.877 bonds (distance) P-C4' energy: -64.693 flat angles C4'-P-C4' energy: -72.172 flat angles P-C4'-P energy: -49.377 tors. eta vs tors. theta energy: -88.361 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1232.335746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.335746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.535746 (E_RNA) where: Base-Base interactions energy: -727.231 where: short stacking energy: -292.965 Base-Backbone interact. energy: 2.202 local terms energy: -307.506684 where: bonds (distance) C4'-P energy: -50.504 bonds (distance) P-C4' energy: -58.715 flat angles C4'-P-C4' energy: -69.238 flat angles P-C4'-P energy: -46.204 tors. eta vs tors. theta energy: -82.847 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1253.456689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.456689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.056689 (E_RNA) where: Base-Base interactions energy: -743.199 where: short stacking energy: -286.855 Base-Backbone interact. energy: -0.067 local terms energy: -315.791029 where: bonds (distance) C4'-P energy: -56.820 bonds (distance) P-C4' energy: -56.928 flat angles C4'-P-C4' energy: -67.873 flat angles P-C4'-P energy: -43.971 tors. eta vs tors. theta energy: -90.198 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1149.742186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.742186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.742186 (E_RNA) where: Base-Base interactions energy: -666.584 where: short stacking energy: -253.921 Base-Backbone interact. energy: 3.125 local terms energy: -297.283027 where: bonds (distance) C4'-P energy: -51.679 bonds (distance) P-C4' energy: -58.804 flat angles C4'-P-C4' energy: -67.708 flat angles P-C4'-P energy: -42.230 tors. eta vs tors. theta energy: -76.861 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1084.020537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.020537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.620537 (E_RNA) where: Base-Base interactions energy: -625.407 where: short stacking energy: -258.891 Base-Backbone interact. energy: 0.388 local terms energy: -264.601470 where: bonds (distance) C4'-P energy: -54.208 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -61.961 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -66.734 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1054.975961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.975961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.175961 (E_RNA) where: Base-Base interactions energy: -593.743 where: short stacking energy: -251.466 Base-Backbone interact. energy: -0.052 local terms energy: -261.381036 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -52.404 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -71.573 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1003.944903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.944903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.944903 (E_RNA) where: Base-Base interactions energy: -568.919 where: short stacking energy: -226.160 Base-Backbone interact. energy: -2.383 local terms energy: -243.643285 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -41.465 tors. eta vs tors. theta energy: -53.604 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1020.626949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.626949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.826949 (E_RNA) where: Base-Base interactions energy: -580.064 where: short stacking energy: -232.286 Base-Backbone interact. energy: -2.708 local terms energy: -238.054757 where: bonds (distance) C4'-P energy: -56.112 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -57.896 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1323.542743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.542743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.742743 (E_RNA) where: Base-Base interactions energy: -805.736 where: short stacking energy: -334.657 Base-Backbone interact. energy: -2.280 local terms energy: -315.727159 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -55.994 flat angles C4'-P-C4' energy: -70.437 flat angles P-C4'-P energy: -53.161 tors. eta vs tors. theta energy: -90.864 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1286.622955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.622955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.822955 (E_RNA) where: Base-Base interactions energy: -763.927 where: short stacking energy: -316.301 Base-Backbone interact. energy: -0.105 local terms energy: -322.791530 where: bonds (distance) C4'-P energy: -57.457 bonds (distance) P-C4' energy: -67.803 flat angles C4'-P-C4' energy: -64.271 flat angles P-C4'-P energy: -45.669 tors. eta vs tors. theta energy: -87.591 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1260.962390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.962390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.562390 (E_RNA) where: Base-Base interactions energy: -734.091 where: short stacking energy: -305.760 Base-Backbone interact. energy: 0.185 local terms energy: -332.655748 where: bonds (distance) C4'-P energy: -63.357 bonds (distance) P-C4' energy: -61.311 flat angles C4'-P-C4' energy: -67.834 flat angles P-C4'-P energy: -51.311 tors. eta vs tors. theta energy: -88.842 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1212.615507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.615507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.815507 (E_RNA) where: Base-Base interactions energy: -730.862 where: short stacking energy: -268.897 Base-Backbone interact. energy: -1.957 local terms energy: -279.996200 where: bonds (distance) C4'-P energy: -49.097 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -44.846 tors. eta vs tors. theta energy: -73.777 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1263.247058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.247058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.247058 (E_RNA) where: Base-Base interactions energy: -755.212 where: short stacking energy: -299.482 Base-Backbone interact. energy: -0.913 local terms energy: -309.122728 where: bonds (distance) C4'-P energy: -61.195 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -74.768 flat angles P-C4'-P energy: -42.920 tors. eta vs tors. theta energy: -87.680 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1183.913106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.913106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.113106 (E_RNA) where: Base-Base interactions energy: -695.242 where: short stacking energy: -270.783 Base-Backbone interact. energy: -1.235 local terms energy: -287.636815 where: bonds (distance) C4'-P energy: -56.839 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -65.233 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -81.086 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1101.430525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.430525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.630525 (E_RNA) where: Base-Base interactions energy: -636.620 where: short stacking energy: -263.394 Base-Backbone interact. energy: -1.032 local terms energy: -263.978490 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -57.792 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -77.841 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1064.465244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.465244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.065244 (E_RNA) where: Base-Base interactions energy: -615.712 where: short stacking energy: -250.471 Base-Backbone interact. energy: -0.555 local terms energy: -253.798552 where: bonds (distance) C4'-P energy: -53.559 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -71.353 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1032.977305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.977305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.577305 (E_RNA) where: Base-Base interactions energy: -591.804 where: short stacking energy: -220.917 Base-Backbone interact. energy: -2.060 local terms energy: -244.713448 where: bonds (distance) C4'-P energy: -53.159 bonds (distance) P-C4' energy: -51.579 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -56.664 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1011.696318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.696318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.496318 (E_RNA) where: Base-Base interactions energy: -572.791 where: short stacking energy: -246.835 Base-Backbone interact. energy: -1.774 local terms energy: -249.930959 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -54.593 flat angles C4'-P-C4' energy: -58.439 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -70.118 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1329.819550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.819550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.819550 (E_RNA) where: Base-Base interactions energy: -788.466 where: short stacking energy: -319.633 Base-Backbone interact. energy: -2.769 local terms energy: -340.583939 where: bonds (distance) C4'-P energy: -64.234 bonds (distance) P-C4' energy: -55.377 flat angles C4'-P-C4' energy: -76.478 flat angles P-C4'-P energy: -46.235 tors. eta vs tors. theta energy: -98.261 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1309.354133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.354133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.354133 (E_RNA) where: Base-Base interactions energy: -777.496 where: short stacking energy: -305.519 Base-Backbone interact. energy: -1.622 local terms energy: -332.236477 where: bonds (distance) C4'-P energy: -60.393 bonds (distance) P-C4' energy: -64.938 flat angles C4'-P-C4' energy: -72.135 flat angles P-C4'-P energy: -47.318 tors. eta vs tors. theta energy: -87.453 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1245.346804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.346804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.746804 (E_RNA) where: Base-Base interactions energy: -735.535 where: short stacking energy: -303.013 Base-Backbone interact. energy: -1.255 local terms energy: -315.956381 where: bonds (distance) C4'-P energy: -57.213 bonds (distance) P-C4' energy: -55.474 flat angles C4'-P-C4' energy: -74.055 flat angles P-C4'-P energy: -42.176 tors. eta vs tors. theta energy: -87.039 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1269.712216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.712216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.712216 (E_RNA) where: Base-Base interactions energy: -755.309 where: short stacking energy: -291.419 Base-Backbone interact. energy: -1.687 local terms energy: -314.716219 where: bonds (distance) C4'-P energy: -57.743 bonds (distance) P-C4' energy: -58.425 flat angles C4'-P-C4' energy: -62.509 flat angles P-C4'-P energy: -49.493 tors. eta vs tors. theta energy: -86.547 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1172.567930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.567930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.167930 (E_RNA) where: Base-Base interactions energy: -689.833 where: short stacking energy: -280.554 Base-Backbone interact. energy: -1.185 local terms energy: -287.150165 where: bonds (distance) C4'-P energy: -65.005 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -60.737 flat angles P-C4'-P energy: -42.960 tors. eta vs tors. theta energy: -70.477 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1126.290728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.290728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.290728 (E_RNA) where: Base-Base interactions energy: -651.579 where: short stacking energy: -262.929 Base-Backbone interact. energy: -0.523 local terms energy: -276.189290 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -63.942 flat angles C4'-P-C4' energy: -57.255 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -72.607 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1105.441874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.441874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.641874 (E_RNA) where: Base-Base interactions energy: -634.146 where: short stacking energy: -263.447 Base-Backbone interact. energy: -1.253 local terms energy: -288.242085 where: bonds (distance) C4'-P energy: -57.854 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -66.410 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -76.432 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1063.430271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.430271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.430271 (E_RNA) where: Base-Base interactions energy: -616.306 where: short stacking energy: -246.147 Base-Backbone interact. energy: -0.876 local terms energy: -248.247717 where: bonds (distance) C4'-P energy: -51.344 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -57.298 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -66.477 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1012.788617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.788617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.588617 (E_RNA) where: Base-Base interactions energy: -576.854 where: short stacking energy: -212.093 Base-Backbone interact. energy: -1.542 local terms energy: -238.192459 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -53.963 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1003.447999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.447999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.447999 (E_RNA) where: Base-Base interactions energy: -572.461 where: short stacking energy: -243.984 Base-Backbone interact. energy: -0.069 local terms energy: -241.917416 where: bonds (distance) C4'-P energy: -50.426 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -65.239 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1309.514217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.514217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.714217 (E_RNA) where: Base-Base interactions energy: -781.292 where: short stacking energy: -316.821 Base-Backbone interact. energy: -1.011 local terms energy: -327.410982 where: bonds (distance) C4'-P energy: -63.353 bonds (distance) P-C4' energy: -56.839 flat angles C4'-P-C4' energy: -66.834 flat angles P-C4'-P energy: -46.134 tors. eta vs tors. theta energy: -94.250 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1290.664098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.664098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.264098 (E_RNA) where: Base-Base interactions energy: -769.517 where: short stacking energy: -302.934 Base-Backbone interact. energy: -3.468 local terms energy: -323.279262 where: bonds (distance) C4'-P energy: -54.398 bonds (distance) P-C4' energy: -64.769 flat angles C4'-P-C4' energy: -69.884 flat angles P-C4'-P energy: -47.310 tors. eta vs tors. theta energy: -86.918 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1263.478480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.478480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.078480 (E_RNA) where: Base-Base interactions energy: -753.047 where: short stacking energy: -306.125 Base-Backbone interact. energy: -2.166 local terms energy: -313.865458 where: bonds (distance) C4'-P energy: -53.688 bonds (distance) P-C4' energy: -57.717 flat angles C4'-P-C4' energy: -70.346 flat angles P-C4'-P energy: -47.840 tors. eta vs tors. theta energy: -84.274 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1257.639959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.639959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.439959 (E_RNA) where: Base-Base interactions energy: -736.418 where: short stacking energy: -301.133 Base-Backbone interact. energy: -1.541 local terms energy: -323.480777 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -70.095 flat angles C4'-P-C4' energy: -60.404 flat angles P-C4'-P energy: -48.987 tors. eta vs tors. theta energy: -90.060 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1179.066053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.066053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.666053 (E_RNA) where: Base-Base interactions energy: -697.648 where: short stacking energy: -290.007 Base-Backbone interact. energy: -1.211 local terms energy: -285.806816 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -59.301 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -87.662 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1164.278079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.278079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.478079 (E_RNA) where: Base-Base interactions energy: -685.579 where: short stacking energy: -269.288 Base-Backbone interact. energy: -1.570 local terms energy: -277.328917 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -57.499 flat angles C4'-P-C4' energy: -59.847 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -74.130 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1098.498966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.498966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.698966 (E_RNA) where: Base-Base interactions energy: -626.867 where: short stacking energy: -253.784 Base-Backbone interact. energy: -2.419 local terms energy: -269.412367 where: bonds (distance) C4'-P energy: -54.234 bonds (distance) P-C4' energy: -50.611 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -40.563 tors. eta vs tors. theta energy: -71.139 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1060.308361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.308361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.108361 (E_RNA) where: Base-Base interactions energy: -588.695 where: short stacking energy: -242.957 Base-Backbone interact. energy: -1.947 local terms energy: -273.466116 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -58.820 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -39.807 tors. eta vs tors. theta energy: -73.036 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1014.299196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.299196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.299196 (E_RNA) where: Base-Base interactions energy: -581.870 where: short stacking energy: -240.829 Base-Backbone interact. energy: 0.171 local terms energy: -243.600299 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -57.580 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -58.391 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -965.651878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.651878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.851878 (E_RNA) where: Base-Base interactions energy: -550.383 where: short stacking energy: -211.272 Base-Backbone interact. energy: -1.481 local terms energy: -213.987878 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1315.121831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.121831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.321831 (E_RNA) where: Base-Base interactions energy: -802.678 where: short stacking energy: -326.658 Base-Backbone interact. energy: -2.135 local terms energy: -310.508776 where: bonds (distance) C4'-P energy: -59.118 bonds (distance) P-C4' energy: -56.312 flat angles C4'-P-C4' energy: -69.419 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -90.920 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1297.016227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.016227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.416227 (E_RNA) where: Base-Base interactions energy: -776.467 where: short stacking energy: -317.301 Base-Backbone interact. energy: -0.030 local terms energy: -318.918885 where: bonds (distance) C4'-P energy: -57.780 bonds (distance) P-C4' energy: -57.387 flat angles C4'-P-C4' energy: -65.287 flat angles P-C4'-P energy: -40.926 tors. eta vs tors. theta energy: -97.540 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1276.998539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.998539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.998539 (E_RNA) where: Base-Base interactions energy: -757.454 where: short stacking energy: -315.862 Base-Backbone interact. energy: -1.079 local terms energy: -320.465558 where: bonds (distance) C4'-P energy: -62.357 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -68.282 flat angles P-C4'-P energy: -52.241 tors. eta vs tors. theta energy: -87.868 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1267.538603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.538603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.938603 (E_RNA) where: Base-Base interactions energy: -741.347 where: short stacking energy: -312.658 Base-Backbone interact. energy: 1.146 local terms energy: -334.738049 where: bonds (distance) C4'-P energy: -55.304 bonds (distance) P-C4' energy: -62.510 flat angles C4'-P-C4' energy: -67.049 flat angles P-C4'-P energy: -54.144 tors. eta vs tors. theta energy: -95.731 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1179.030228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.030228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.030228 (E_RNA) where: Base-Base interactions energy: -677.504 where: short stacking energy: -284.310 Base-Backbone interact. energy: 1.958 local terms energy: -305.484733 where: bonds (distance) C4'-P energy: -64.967 bonds (distance) P-C4' energy: -54.195 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -45.678 tors. eta vs tors. theta energy: -85.394 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1157.594436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.594436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.594436 (E_RNA) where: Base-Base interactions energy: -678.596 where: short stacking energy: -267.495 Base-Backbone interact. energy: -2.765 local terms energy: -278.233843 where: bonds (distance) C4'-P energy: -69.199 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -60.601 flat angles P-C4'-P energy: -41.379 tors. eta vs tors. theta energy: -70.886 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1115.943909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.943909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.743909 (E_RNA) where: Base-Base interactions energy: -643.935 where: short stacking energy: -261.022 Base-Backbone interact. energy: -1.370 local terms energy: -274.439719 where: bonds (distance) C4'-P energy: -49.512 bonds (distance) P-C4' energy: -61.525 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -70.731 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1053.068422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.068422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.868422 (E_RNA) where: Base-Base interactions energy: -597.266 where: short stacking energy: -236.889 Base-Backbone interact. energy: 3.342 local terms energy: -271.944801 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -62.567 flat angles C4'-P-C4' energy: -61.684 flat angles P-C4'-P energy: -39.391 tors. eta vs tors. theta energy: -57.582 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1034.528899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.528899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.928899 (E_RNA) where: Base-Base interactions energy: -571.492 where: short stacking energy: -226.997 Base-Backbone interact. energy: -0.813 local terms energy: -260.624493 where: bonds (distance) C4'-P energy: -52.191 bonds (distance) P-C4' energy: -63.649 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -59.432 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -952.480056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.480056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.680056 (E_RNA) where: Base-Base interactions energy: -525.131 where: short stacking energy: -198.200 Base-Backbone interact. energy: 0.433 local terms energy: -227.981875 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -52.861 flat angles C4'-P-C4' energy: -52.431 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1318.333526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.333526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.133526 (E_RNA) where: Base-Base interactions energy: -800.660 where: short stacking energy: -300.390 Base-Backbone interact. energy: -2.326 local terms energy: -319.146993 where: bonds (distance) C4'-P energy: -61.872 bonds (distance) P-C4' energy: -62.488 flat angles C4'-P-C4' energy: -66.264 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -88.430 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1288.289981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.289981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.289981 (E_RNA) where: Base-Base interactions energy: -771.954 where: short stacking energy: -320.218 Base-Backbone interact. energy: -0.552 local terms energy: -317.784270 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -61.279 flat angles C4'-P-C4' energy: -66.892 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -97.432 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1286.177977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.177977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.977977 (E_RNA) where: Base-Base interactions energy: -761.035 where: short stacking energy: -315.644 Base-Backbone interact. energy: -2.289 local terms energy: -326.654208 where: bonds (distance) C4'-P energy: -59.514 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -73.342 flat angles P-C4'-P energy: -48.381 tors. eta vs tors. theta energy: -91.594 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1233.976496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.976496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.576496 (E_RNA) where: Base-Base interactions energy: -720.074 where: short stacking energy: -290.572 Base-Backbone interact. energy: -1.142 local terms energy: -318.360618 where: bonds (distance) C4'-P energy: -63.789 bonds (distance) P-C4' energy: -65.146 flat angles C4'-P-C4' energy: -60.984 flat angles P-C4'-P energy: -45.285 tors. eta vs tors. theta energy: -83.156 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1174.366855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.366855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.366855 (E_RNA) where: Base-Base interactions energy: -704.847 where: short stacking energy: -265.527 Base-Backbone interact. energy: 0.659 local terms energy: -272.178665 where: bonds (distance) C4'-P energy: -56.255 bonds (distance) P-C4' energy: -56.365 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -43.401 tors. eta vs tors. theta energy: -65.744 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1186.229426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.229426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.429426 (E_RNA) where: Base-Base interactions energy: -684.918 where: short stacking energy: -272.822 Base-Backbone interact. energy: 0.261 local terms energy: -301.772955 where: bonds (distance) C4'-P energy: -53.792 bonds (distance) P-C4' energy: -52.985 flat angles C4'-P-C4' energy: -69.057 flat angles P-C4'-P energy: -46.197 tors. eta vs tors. theta energy: -79.742 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1139.751444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.751444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.151444 (E_RNA) where: Base-Base interactions energy: -674.991 where: short stacking energy: -270.922 Base-Backbone interact. energy: -1.480 local terms energy: -270.680183 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -68.111 flat angles P-C4'-P energy: -45.032 tors. eta vs tors. theta energy: -81.678 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1022.995676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.995676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.795676 (E_RNA) where: Base-Base interactions energy: -582.353 where: short stacking energy: -263.651 Base-Backbone interact. energy: -1.467 local terms energy: -251.975417 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -59.570 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -64.764 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1026.432151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.432151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.432151 (E_RNA) where: Base-Base interactions energy: -588.633 where: short stacking energy: -223.131 Base-Backbone interact. energy: 1.047 local terms energy: -240.845684 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -58.964 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -959.022715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.022715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.622715 (E_RNA) where: Base-Base interactions energy: -538.541 where: short stacking energy: -216.410 Base-Backbone interact. energy: -0.442 local terms energy: -225.640351 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -53.630 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1315.248532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.248532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.248532 (E_RNA) where: Base-Base interactions energy: -795.864 where: short stacking energy: -311.926 Base-Backbone interact. energy: -0.418 local terms energy: -320.966799 where: bonds (distance) C4'-P energy: -56.090 bonds (distance) P-C4' energy: -61.246 flat angles C4'-P-C4' energy: -65.442 flat angles P-C4'-P energy: -45.038 tors. eta vs tors. theta energy: -93.150 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1285.056496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.056496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.056496 (E_RNA) where: Base-Base interactions energy: -766.542 where: short stacking energy: -312.561 Base-Backbone interact. energy: -3.851 local terms energy: -316.662985 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -62.214 flat angles C4'-P-C4' energy: -65.494 flat angles P-C4'-P energy: -49.055 tors. eta vs tors. theta energy: -88.746 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1290.027337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.027337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.627337 (E_RNA) where: Base-Base interactions energy: -788.477 where: short stacking energy: -318.005 Base-Backbone interact. energy: -1.065 local terms energy: -306.085607 where: bonds (distance) C4'-P energy: -51.654 bonds (distance) P-C4' energy: -58.390 flat angles C4'-P-C4' energy: -65.806 flat angles P-C4'-P energy: -45.398 tors. eta vs tors. theta energy: -84.837 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1250.467645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.467645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.067645 (E_RNA) where: Base-Base interactions energy: -767.081 where: short stacking energy: -306.395 Base-Backbone interact. energy: 5.682 local terms energy: -294.668400 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -61.712 flat angles C4'-P-C4' energy: -57.727 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -89.433 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1178.301261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.301261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.501261 (E_RNA) where: Base-Base interactions energy: -667.313 where: short stacking energy: -259.589 Base-Backbone interact. energy: 0.928 local terms energy: -312.115884 where: bonds (distance) C4'-P energy: -61.762 bonds (distance) P-C4' energy: -59.164 flat angles C4'-P-C4' energy: -64.499 flat angles P-C4'-P energy: -46.575 tors. eta vs tors. theta energy: -80.115 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1173.355478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.355478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.955478 (E_RNA) where: Base-Base interactions energy: -680.355 where: short stacking energy: -297.061 Base-Backbone interact. energy: 0.446 local terms energy: -299.045581 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -59.452 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -46.722 tors. eta vs tors. theta energy: -89.311 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1142.172171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.172171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.972171 (E_RNA) where: Base-Base interactions energy: -662.855 where: short stacking energy: -284.654 Base-Backbone interact. energy: -2.528 local terms energy: -280.588942 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -60.938 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -81.801 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1052.159358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.159358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.359358 (E_RNA) where: Base-Base interactions energy: -612.913 where: short stacking energy: -251.372 Base-Backbone interact. energy: 0.402 local terms energy: -239.848081 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -61.434 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -60.268 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1026.508149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.508149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.508149 (E_RNA) where: Base-Base interactions energy: -607.748 where: short stacking energy: -235.036 Base-Backbone interact. energy: -2.455 local terms energy: -227.305212 where: bonds (distance) C4'-P energy: -56.686 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -870.387067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.387067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.787067 (E_RNA) where: Base-Base interactions energy: -493.931 where: short stacking energy: -193.443 Base-Backbone interact. energy: -0.485 local terms energy: -210.370682 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1305.474495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.474495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.074495 (E_RNA) where: Base-Base interactions energy: -781.454 where: short stacking energy: -320.717 Base-Backbone interact. energy: -1.306 local terms energy: -328.314149 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -63.820 flat angles C4'-P-C4' energy: -70.047 flat angles P-C4'-P energy: -52.519 tors. eta vs tors. theta energy: -87.829 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1274.912396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.912396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.712396 (E_RNA) where: Base-Base interactions energy: -771.344 where: short stacking energy: -317.485 Base-Backbone interact. energy: -0.769 local terms energy: -306.599167 where: bonds (distance) C4'-P energy: -56.749 bonds (distance) P-C4' energy: -62.136 flat angles C4'-P-C4' energy: -62.583 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -87.819 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1268.114028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.114028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.314028 (E_RNA) where: Base-Base interactions energy: -759.333 where: short stacking energy: -303.862 Base-Backbone interact. energy: 0.365 local terms energy: -309.346552 where: bonds (distance) C4'-P energy: -56.235 bonds (distance) P-C4' energy: -65.993 flat angles C4'-P-C4' energy: -70.107 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -84.987 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1236.953379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.953379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.953379 (E_RNA) where: Base-Base interactions energy: -749.652 where: short stacking energy: -303.354 Base-Backbone interact. energy: 5.984 local terms energy: -295.285450 where: bonds (distance) C4'-P energy: -53.137 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -68.380 flat angles P-C4'-P energy: -40.584 tors. eta vs tors. theta energy: -86.306 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1181.681656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.681656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.681656 (E_RNA) where: Base-Base interactions energy: -690.898 where: short stacking energy: -284.131 Base-Backbone interact. energy: 3.072 local terms energy: -295.855783 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -59.103 flat angles C4'-P-C4' energy: -64.361 flat angles P-C4'-P energy: -44.897 tors. eta vs tors. theta energy: -74.809 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1155.209191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.209191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.409191 (E_RNA) where: Base-Base interactions energy: -675.603 where: short stacking energy: -282.675 Base-Backbone interact. energy: -3.592 local terms energy: -276.214077 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -62.641 flat angles P-C4'-P energy: -42.897 tors. eta vs tors. theta energy: -73.565 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1150.293101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.293101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.093101 (E_RNA) where: Base-Base interactions energy: -684.365 where: short stacking energy: -284.475 Base-Backbone interact. energy: -2.936 local terms energy: -266.792077 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -78.418 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1038.481506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.481506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.281506 (E_RNA) where: Base-Base interactions energy: -587.962 where: short stacking energy: -231.997 Base-Backbone interact. energy: -0.149 local terms energy: -254.169823 where: bonds (distance) C4'-P energy: -53.745 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -65.820 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1030.371947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.371947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.771947 (E_RNA) where: Base-Base interactions energy: -576.012 where: short stacking energy: -244.121 Base-Backbone interact. energy: -2.434 local terms energy: -259.325965 where: bonds (distance) C4'-P energy: -52.964 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -55.085 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -67.379 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -879.097724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.097724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.097724 (E_RNA) where: Base-Base interactions energy: -530.753 where: short stacking energy: -228.592 Base-Backbone interact. energy: -0.905 local terms energy: -185.439865 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -34.166 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1312.790715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.790715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.190715 (E_RNA) where: Base-Base interactions energy: -776.917 where: short stacking energy: -328.409 Base-Backbone interact. energy: -1.726 local terms energy: -332.547602 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -64.813 flat angles C4'-P-C4' energy: -71.532 flat angles P-C4'-P energy: -53.572 tors. eta vs tors. theta energy: -92.123 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1282.880986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.880986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.880986 (E_RNA) where: Base-Base interactions energy: -753.318 where: short stacking energy: -305.920 Base-Backbone interact. energy: -1.830 local terms energy: -329.733457 where: bonds (distance) C4'-P energy: -58.893 bonds (distance) P-C4' energy: -65.964 flat angles C4'-P-C4' energy: -70.601 flat angles P-C4'-P energy: -50.601 tors. eta vs tors. theta energy: -83.674 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1250.327626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.327626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.527626 (E_RNA) where: Base-Base interactions energy: -748.896 where: short stacking energy: -299.693 Base-Backbone interact. energy: -1.000 local terms energy: -300.631957 where: bonds (distance) C4'-P energy: -61.473 bonds (distance) P-C4' energy: -58.413 flat angles C4'-P-C4' energy: -58.898 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -85.019 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1225.100367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.100367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.300367 (E_RNA) where: Base-Base interactions energy: -700.762 where: short stacking energy: -274.616 Base-Backbone interact. energy: 0.130 local terms energy: -324.668071 where: bonds (distance) C4'-P energy: -67.035 bonds (distance) P-C4' energy: -60.712 flat angles C4'-P-C4' energy: -65.736 flat angles P-C4'-P energy: -45.915 tors. eta vs tors. theta energy: -85.271 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1191.372182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.372182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.572182 (E_RNA) where: Base-Base interactions energy: -696.077 where: short stacking energy: -274.939 Base-Backbone interact. energy: -2.202 local terms energy: -293.292389 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -60.877 flat angles C4'-P-C4' energy: -71.309 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -76.019 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1151.957011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.957011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.357011 (E_RNA) where: Base-Base interactions energy: -693.650 where: short stacking energy: -274.726 Base-Backbone interact. energy: 0.509 local terms energy: -266.215539 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -54.768 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -83.484 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1103.672117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.672117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.672117 (E_RNA) where: Base-Base interactions energy: -639.792 where: short stacking energy: -271.002 Base-Backbone interact. energy: 0.351 local terms energy: -266.230882 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -64.198 flat angles C4'-P-C4' energy: -59.891 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -77.731 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1070.580415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.580415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.780415 (E_RNA) where: Base-Base interactions energy: -613.679 where: short stacking energy: -245.577 Base-Backbone interact. energy: -0.842 local terms energy: -256.259283 where: bonds (distance) C4'-P energy: -58.626 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -68.422 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1030.901193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.901193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.301193 (E_RNA) where: Base-Base interactions energy: -591.705 where: short stacking energy: -238.695 Base-Backbone interact. energy: -1.470 local terms energy: -245.126531 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -58.996 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -62.619 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -904.025865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.025865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.025865 (E_RNA) where: Base-Base interactions energy: -513.724 where: short stacking energy: -235.649 Base-Backbone interact. energy: 0.474 local terms energy: -228.776092 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -57.055 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1332.514425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.514425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.914425 (E_RNA) where: Base-Base interactions energy: -809.456 where: short stacking energy: -315.636 Base-Backbone interact. energy: 0.044 local terms energy: -321.502255 where: bonds (distance) C4'-P energy: -63.000 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -69.524 flat angles P-C4'-P energy: -49.519 tors. eta vs tors. theta energy: -92.159 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1295.327896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.327896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.327896 (E_RNA) where: Base-Base interactions energy: -778.283 where: short stacking energy: -315.568 Base-Backbone interact. energy: 1.954 local terms energy: -320.998798 where: bonds (distance) C4'-P energy: -52.655 bonds (distance) P-C4' energy: -62.226 flat angles C4'-P-C4' energy: -71.607 flat angles P-C4'-P energy: -46.515 tors. eta vs tors. theta energy: -87.996 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1232.738054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.738054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.738054 (E_RNA) where: Base-Base interactions energy: -732.372 where: short stacking energy: -303.840 Base-Backbone interact. energy: -1.662 local terms energy: -309.704096 where: bonds (distance) C4'-P energy: -51.472 bonds (distance) P-C4' energy: -57.466 flat angles C4'-P-C4' energy: -64.400 flat angles P-C4'-P energy: -50.616 tors. eta vs tors. theta energy: -85.751 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1226.101559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.101559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.301559 (E_RNA) where: Base-Base interactions energy: -734.857 where: short stacking energy: -281.567 Base-Backbone interact. energy: -1.590 local terms energy: -289.855049 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -57.522 flat angles C4'-P-C4' energy: -65.667 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -83.437 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1185.611589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.611589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.811589 (E_RNA) where: Base-Base interactions energy: -697.973 where: short stacking energy: -260.928 Base-Backbone interact. energy: 0.234 local terms energy: -288.073105 where: bonds (distance) C4'-P energy: -56.972 bonds (distance) P-C4' energy: -52.680 flat angles C4'-P-C4' energy: -68.925 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -74.220 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1144.165073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.165073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.165073 (E_RNA) where: Base-Base interactions energy: -657.758 where: short stacking energy: -266.688 Base-Backbone interact. energy: -1.140 local terms energy: -287.267223 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -63.738 flat angles C4'-P-C4' energy: -59.955 flat angles P-C4'-P energy: -43.935 tors. eta vs tors. theta energy: -75.832 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1113.895231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.895231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.695231 (E_RNA) where: Base-Base interactions energy: -648.218 where: short stacking energy: -255.665 Base-Backbone interact. energy: 0.839 local terms energy: -270.315880 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -56.151 flat angles C4'-P-C4' energy: -63.125 flat angles P-C4'-P energy: -40.796 tors. eta vs tors. theta energy: -72.298 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1058.941377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.941377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.141377 (E_RNA) where: Base-Base interactions energy: -613.028 where: short stacking energy: -247.805 Base-Backbone interact. energy: -1.313 local terms energy: -253.800625 where: bonds (distance) C4'-P energy: -51.907 bonds (distance) P-C4' energy: -53.118 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -65.145 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1013.791579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.791579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.991579 (E_RNA) where: Base-Base interactions energy: -592.047 where: short stacking energy: -235.995 Base-Backbone interact. energy: 1.880 local terms energy: -223.825350 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -53.591 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -866.586719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.586719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.586719 (E_RNA) where: Base-Base interactions energy: -498.238 where: short stacking energy: -204.562 Base-Backbone interact. energy: 1.910 local terms energy: -208.258546 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1315.201431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.201431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.201431 (E_RNA) where: Base-Base interactions energy: -795.163 where: short stacking energy: -316.250 Base-Backbone interact. energy: -0.806 local terms energy: -321.232031 where: bonds (distance) C4'-P energy: -59.461 bonds (distance) P-C4' energy: -57.449 flat angles C4'-P-C4' energy: -60.612 flat angles P-C4'-P energy: -50.497 tors. eta vs tors. theta energy: -93.214 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1273.459197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.459197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.459197 (E_RNA) where: Base-Base interactions energy: -765.863 where: short stacking energy: -306.991 Base-Backbone interact. energy: -0.921 local terms energy: -308.675117 where: bonds (distance) C4'-P energy: -59.884 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -72.842 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -87.094 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1228.167348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.167348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.967348 (E_RNA) where: Base-Base interactions energy: -722.745 where: short stacking energy: -307.264 Base-Backbone interact. energy: -1.762 local terms energy: -307.460709 where: bonds (distance) C4'-P energy: -52.019 bonds (distance) P-C4' energy: -56.005 flat angles C4'-P-C4' energy: -72.275 flat angles P-C4'-P energy: -38.861 tors. eta vs tors. theta energy: -88.301 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1212.124456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.124456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.524456 (E_RNA) where: Base-Base interactions energy: -704.028 where: short stacking energy: -275.305 Base-Backbone interact. energy: 0.217 local terms energy: -315.713368 where: bonds (distance) C4'-P energy: -65.408 bonds (distance) P-C4' energy: -57.639 flat angles C4'-P-C4' energy: -64.952 flat angles P-C4'-P energy: -46.436 tors. eta vs tors. theta energy: -81.278 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1220.894789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.894789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.494789 (E_RNA) where: Base-Base interactions energy: -733.724 where: short stacking energy: -280.776 Base-Backbone interact. energy: 3.692 local terms energy: -296.463298 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -64.398 flat angles C4'-P-C4' energy: -63.607 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -78.605 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1159.609445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.609445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.809445 (E_RNA) where: Base-Base interactions energy: -665.744 where: short stacking energy: -289.091 Base-Backbone interact. energy: -1.776 local terms energy: -292.289324 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -60.896 flat angles P-C4'-P energy: -45.799 tors. eta vs tors. theta energy: -86.998 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1122.383607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.383607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.983607 (E_RNA) where: Base-Base interactions energy: -650.114 where: short stacking energy: -245.939 Base-Backbone interact. energy: -0.929 local terms energy: -276.940270 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -64.210 flat angles P-C4'-P energy: -44.216 tors. eta vs tors. theta energy: -71.058 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1034.265517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.265517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.065517 (E_RNA) where: Base-Base interactions energy: -576.982 where: short stacking energy: -241.880 Base-Backbone interact. energy: -1.675 local terms energy: -259.408568 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -56.788 flat angles P-C4'-P energy: -41.187 tors. eta vs tors. theta energy: -70.707 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1015.836259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.836259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.036259 (E_RNA) where: Base-Base interactions energy: -570.400 where: short stacking energy: -226.775 Base-Backbone interact. energy: 7.059 local terms energy: -252.695974 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -53.496 flat angles P-C4'-P energy: -47.615 tors. eta vs tors. theta energy: -59.335 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -878.477843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.477843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.677843 (E_RNA) where: Base-Base interactions energy: -477.331 where: short stacking energy: -186.789 Base-Backbone interact. energy: 0.864 local terms energy: -229.210737 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -50.474 flat angles C4'-P-C4' energy: -52.577 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1329.808584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.808584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.208584 (E_RNA) where: Base-Base interactions energy: -803.931 where: short stacking energy: -325.633 Base-Backbone interact. energy: -0.918 local terms energy: -323.359798 where: bonds (distance) C4'-P energy: -53.874 bonds (distance) P-C4' energy: -67.513 flat angles C4'-P-C4' energy: -69.138 flat angles P-C4'-P energy: -41.723 tors. eta vs tors. theta energy: -91.112 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1294.946626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.946626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.946626 (E_RNA) where: Base-Base interactions energy: -779.197 where: short stacking energy: -318.224 Base-Backbone interact. energy: -1.829 local terms energy: -324.920462 where: bonds (distance) C4'-P energy: -65.323 bonds (distance) P-C4' energy: -62.414 flat angles C4'-P-C4' energy: -68.446 flat angles P-C4'-P energy: -41.635 tors. eta vs tors. theta energy: -87.103 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1243.015284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.015284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.015284 (E_RNA) where: Base-Base interactions energy: -725.471 where: short stacking energy: -296.066 Base-Backbone interact. energy: -2.284 local terms energy: -317.260049 where: bonds (distance) C4'-P energy: -60.607 bonds (distance) P-C4' energy: -57.136 flat angles C4'-P-C4' energy: -62.427 flat angles P-C4'-P energy: -47.718 tors. eta vs tors. theta energy: -89.372 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1213.220569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.220569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.820569 (E_RNA) where: Base-Base interactions energy: -707.805 where: short stacking energy: -299.328 Base-Backbone interact. energy: 1.193 local terms energy: -312.208538 where: bonds (distance) C4'-P energy: -63.556 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -63.308 flat angles P-C4'-P energy: -46.976 tors. eta vs tors. theta energy: -87.852 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1187.819507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.819507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.219507 (E_RNA) where: Base-Base interactions energy: -696.017 where: short stacking energy: -286.946 Base-Backbone interact. energy: -1.478 local terms energy: -288.724897 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -67.037 flat angles P-C4'-P energy: -41.754 tors. eta vs tors. theta energy: -79.593 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1205.928175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.928175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.128175 (E_RNA) where: Base-Base interactions energy: -718.001 where: short stacking energy: -291.921 Base-Backbone interact. energy: -0.823 local terms energy: -296.303785 where: bonds (distance) C4'-P energy: -52.165 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -67.984 flat angles P-C4'-P energy: -42.951 tors. eta vs tors. theta energy: -93.258 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1060.708998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.708998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.708998 (E_RNA) where: Base-Base interactions energy: -621.997 where: short stacking energy: -237.968 Base-Backbone interact. energy: -1.533 local terms energy: -248.179371 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -49.526 tors. eta vs tors. theta energy: -53.399 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1122.695607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.695607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.495607 (E_RNA) where: Base-Base interactions energy: -668.029 where: short stacking energy: -267.516 Base-Backbone interact. energy: -0.294 local terms energy: -258.172418 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -65.939 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -68.913 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1028.636387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.636387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.436387 (E_RNA) where: Base-Base interactions energy: -593.125 where: short stacking energy: -222.844 Base-Backbone interact. energy: 1.459 local terms energy: -240.770151 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -53.373 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -41.423 tors. eta vs tors. theta energy: -54.374 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -958.805873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.805873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.405873 (E_RNA) where: Base-Base interactions energy: -537.705 where: short stacking energy: -204.675 Base-Backbone interact. energy: 2.608 local terms energy: -229.309410 where: bonds (distance) C4'-P energy: -58.382 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1322.245659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.245659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.045659 (E_RNA) where: Base-Base interactions energy: -780.265 where: short stacking energy: -316.018 Base-Backbone interact. energy: -1.718 local terms energy: -344.062135 where: bonds (distance) C4'-P energy: -66.224 bonds (distance) P-C4' energy: -62.919 flat angles C4'-P-C4' energy: -73.912 flat angles P-C4'-P energy: -48.558 tors. eta vs tors. theta energy: -92.449 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1288.670009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.670009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.270009 (E_RNA) where: Base-Base interactions energy: -762.747 where: short stacking energy: -312.976 Base-Backbone interact. energy: 0.212 local terms energy: -331.734619 where: bonds (distance) C4'-P energy: -67.432 bonds (distance) P-C4' energy: -58.821 flat angles C4'-P-C4' energy: -70.825 flat angles P-C4'-P energy: -44.077 tors. eta vs tors. theta energy: -90.579 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1277.814479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.814479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.014479 (E_RNA) where: Base-Base interactions energy: -744.950 where: short stacking energy: -295.135 Base-Backbone interact. energy: -0.418 local terms energy: -332.646397 where: bonds (distance) C4'-P energy: -55.036 bonds (distance) P-C4' energy: -62.953 flat angles C4'-P-C4' energy: -69.268 flat angles P-C4'-P energy: -50.476 tors. eta vs tors. theta energy: -94.914 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1207.616990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.616990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.416990 (E_RNA) where: Base-Base interactions energy: -701.892 where: short stacking energy: -272.619 Base-Backbone interact. energy: -0.703 local terms energy: -308.821623 where: bonds (distance) C4'-P energy: -61.634 bonds (distance) P-C4' energy: -63.337 flat angles C4'-P-C4' energy: -59.787 flat angles P-C4'-P energy: -39.127 tors. eta vs tors. theta energy: -84.937 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1203.944989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.944989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.944989 (E_RNA) where: Base-Base interactions energy: -716.682 where: short stacking energy: -295.179 Base-Backbone interact. energy: -0.619 local terms energy: -288.644154 where: bonds (distance) C4'-P energy: -56.315 bonds (distance) P-C4' energy: -55.728 flat angles C4'-P-C4' energy: -58.714 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -83.569 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1156.656549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.656549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.656549 (E_RNA) where: Base-Base interactions energy: -678.930 where: short stacking energy: -272.663 Base-Backbone interact. energy: -0.137 local terms energy: -288.589729 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -53.349 flat angles C4'-P-C4' energy: -63.875 flat angles P-C4'-P energy: -40.775 tors. eta vs tors. theta energy: -78.302 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1041.402326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.402326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.402326 (E_RNA) where: Base-Base interactions energy: -584.487 where: short stacking energy: -242.094 Base-Backbone interact. energy: -1.500 local terms energy: -257.415145 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -58.569 flat angles P-C4'-P energy: -36.070 tors. eta vs tors. theta energy: -61.036 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1112.306583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.306583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.306583 (E_RNA) where: Base-Base interactions energy: -645.949 where: short stacking energy: -272.682 Base-Backbone interact. energy: 2.129 local terms energy: -270.485946 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -55.958 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -74.581 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1023.925178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.925178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.325178 (E_RNA) where: Base-Base interactions energy: -586.662 where: short stacking energy: -231.950 Base-Backbone interact. energy: 1.888 local terms energy: -246.551222 where: bonds (distance) C4'-P energy: -59.544 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -980.284506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.284506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.484506 (E_RNA) where: Base-Base interactions energy: -561.740 where: short stacking energy: -231.318 Base-Backbone interact. energy: -2.349 local terms energy: -225.395028 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1306.185745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.185745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.985745 (E_RNA) where: Base-Base interactions energy: -788.916 where: short stacking energy: -312.637 Base-Backbone interact. energy: -1.188 local terms energy: -319.882324 where: bonds (distance) C4'-P energy: -63.135 bonds (distance) P-C4' energy: -64.103 flat angles C4'-P-C4' energy: -67.901 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -84.384 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1278.677016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.677016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.477016 (E_RNA) where: Base-Base interactions energy: -770.111 where: short stacking energy: -307.252 Base-Backbone interact. energy: -1.457 local terms energy: -310.908621 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -65.636 flat angles P-C4'-P energy: -46.685 tors. eta vs tors. theta energy: -93.355 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1266.103383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.103383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.903383 (E_RNA) where: Base-Base interactions energy: -743.072 where: short stacking energy: -302.297 Base-Backbone interact. energy: 0.580 local terms energy: -327.411013 where: bonds (distance) C4'-P energy: -60.389 bonds (distance) P-C4' energy: -58.668 flat angles C4'-P-C4' energy: -67.653 flat angles P-C4'-P energy: -49.207 tors. eta vs tors. theta energy: -91.495 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1230.763089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.763089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.963089 (E_RNA) where: Base-Base interactions energy: -732.718 where: short stacking energy: -309.330 Base-Backbone interact. energy: -0.642 local terms energy: -297.603528 where: bonds (distance) C4'-P energy: -52.272 bonds (distance) P-C4' energy: -57.924 flat angles C4'-P-C4' energy: -61.120 flat angles P-C4'-P energy: -40.273 tors. eta vs tors. theta energy: -86.014 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1222.202786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.202786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.602786 (E_RNA) where: Base-Base interactions energy: -711.989 where: short stacking energy: -287.094 Base-Backbone interact. energy: 0.444 local terms energy: -318.058048 where: bonds (distance) C4'-P energy: -55.855 bonds (distance) P-C4' energy: -63.180 flat angles C4'-P-C4' energy: -62.615 flat angles P-C4'-P energy: -49.205 tors. eta vs tors. theta energy: -87.203 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1189.764036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.764036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.364036 (E_RNA) where: Base-Base interactions energy: -696.037 where: short stacking energy: -274.557 Base-Backbone interact. energy: -1.005 local terms energy: -298.321683 where: bonds (distance) C4'-P energy: -51.823 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -65.540 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -80.722 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1120.165751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.165751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.565751 (E_RNA) where: Base-Base interactions energy: -650.538 where: short stacking energy: -262.292 Base-Backbone interact. energy: -1.955 local terms energy: -275.072588 where: bonds (distance) C4'-P energy: -50.040 bonds (distance) P-C4' energy: -55.610 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -38.564 tors. eta vs tors. theta energy: -69.341 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1056.699002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.699002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.099002 (E_RNA) where: Base-Base interactions energy: -605.896 where: short stacking energy: -247.282 Base-Backbone interact. energy: -0.453 local terms energy: -248.749905 where: bonds (distance) C4'-P energy: -60.702 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -57.312 flat angles P-C4'-P energy: -42.777 tors. eta vs tors. theta energy: -54.028 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1023.384520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.384520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.784520 (E_RNA) where: Base-Base interactions energy: -578.994 where: short stacking energy: -233.408 Base-Backbone interact. energy: 0.116 local terms energy: -251.906886 where: bonds (distance) C4'-P energy: -54.619 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -60.085 flat angles P-C4'-P energy: -44.223 tors. eta vs tors. theta energy: -60.563 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1002.348695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.348695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.348695 (E_RNA) where: Base-Base interactions energy: -575.121 where: short stacking energy: -233.362 Base-Backbone interact. energy: 0.359 local terms energy: -229.587260 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -53.244 flat angles C4'-P-C4' energy: -51.829 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -55.822 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1316.619010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.619010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.019010 (E_RNA) where: Base-Base interactions energy: -775.383 where: short stacking energy: -318.021 Base-Backbone interact. energy: -2.162 local terms energy: -337.474873 where: bonds (distance) C4'-P energy: -53.303 bonds (distance) P-C4' energy: -66.841 flat angles C4'-P-C4' energy: -70.947 flat angles P-C4'-P energy: -51.795 tors. eta vs tors. theta energy: -94.590 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1264.179613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.179613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.179613 (E_RNA) where: Base-Base interactions energy: -737.132 where: short stacking energy: -302.969 Base-Backbone interact. energy: -0.518 local terms energy: -328.529429 where: bonds (distance) C4'-P energy: -67.460 bonds (distance) P-C4' energy: -57.473 flat angles C4'-P-C4' energy: -63.146 flat angles P-C4'-P energy: -49.871 tors. eta vs tors. theta energy: -90.580 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1279.399713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.399713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.599713 (E_RNA) where: Base-Base interactions energy: -754.525 where: short stacking energy: -307.494 Base-Backbone interact. energy: -1.528 local terms energy: -323.547338 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -57.377 flat angles C4'-P-C4' energy: -69.635 flat angles P-C4'-P energy: -49.150 tors. eta vs tors. theta energy: -94.236 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1221.997459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.997459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.997459 (E_RNA) where: Base-Base interactions energy: -721.752 where: short stacking energy: -298.250 Base-Backbone interact. energy: -0.088 local terms energy: -302.157780 where: bonds (distance) C4'-P energy: -58.497 bonds (distance) P-C4' energy: -55.749 flat angles C4'-P-C4' energy: -64.750 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -85.264 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1208.033338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.033338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.833338 (E_RNA) where: Base-Base interactions energy: -697.512 where: short stacking energy: -275.918 Base-Backbone interact. energy: -0.327 local terms energy: -313.993740 where: bonds (distance) C4'-P energy: -57.877 bonds (distance) P-C4' energy: -62.723 flat angles C4'-P-C4' energy: -67.292 flat angles P-C4'-P energy: -42.915 tors. eta vs tors. theta energy: -83.186 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1161.336648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.336648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.536648 (E_RNA) where: Base-Base interactions energy: -694.322 where: short stacking energy: -266.675 Base-Backbone interact. energy: -1.631 local terms energy: -274.583914 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -59.985 flat angles P-C4'-P energy: -41.758 tors. eta vs tors. theta energy: -74.822 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1158.765647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.765647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.965647 (E_RNA) where: Base-Base interactions energy: -684.481 where: short stacking energy: -278.395 Base-Backbone interact. energy: -1.145 local terms energy: -282.340354 where: bonds (distance) C4'-P energy: -50.581 bonds (distance) P-C4' energy: -57.632 flat angles C4'-P-C4' energy: -62.187 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -77.588 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1062.598038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.598038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.398038 (E_RNA) where: Base-Base interactions energy: -613.794 where: short stacking energy: -248.016 Base-Backbone interact. energy: 0.264 local terms energy: -252.868696 where: bonds (distance) C4'-P energy: -54.149 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -36.818 tors. eta vs tors. theta energy: -64.862 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1020.944040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.944040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.344040 (E_RNA) where: Base-Base interactions energy: -573.552 where: short stacking energy: -231.254 Base-Backbone interact. energy: -0.929 local terms energy: -253.862820 where: bonds (distance) C4'-P energy: -53.782 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -55.362 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -61.664 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -982.526743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.526743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.526743 (E_RNA) where: Base-Base interactions energy: -566.766 where: short stacking energy: -208.123 Base-Backbone interact. energy: -1.301 local terms energy: -216.460650 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1321.574666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.574666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.374666 (E_RNA) where: Base-Base interactions energy: -783.573 where: short stacking energy: -325.104 Base-Backbone interact. energy: -2.813 local terms energy: -338.988305 where: bonds (distance) C4'-P energy: -61.122 bonds (distance) P-C4' energy: -64.244 flat angles C4'-P-C4' energy: -69.005 flat angles P-C4'-P energy: -53.682 tors. eta vs tors. theta energy: -90.935 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1285.164318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.164318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.364318 (E_RNA) where: Base-Base interactions energy: -760.309 where: short stacking energy: -317.182 Base-Backbone interact. energy: -1.031 local terms energy: -324.024124 where: bonds (distance) C4'-P energy: -54.685 bonds (distance) P-C4' energy: -62.459 flat angles C4'-P-C4' energy: -69.395 flat angles P-C4'-P energy: -43.614 tors. eta vs tors. theta energy: -93.871 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1280.144449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.144449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.344449 (E_RNA) where: Base-Base interactions energy: -769.750 where: short stacking energy: -300.983 Base-Backbone interact. energy: 3.447 local terms energy: -323.040578 where: bonds (distance) C4'-P energy: -60.170 bonds (distance) P-C4' energy: -52.862 flat angles C4'-P-C4' energy: -72.319 flat angles P-C4'-P energy: -50.205 tors. eta vs tors. theta energy: -87.485 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1210.990043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.990043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.790043 (E_RNA) where: Base-Base interactions energy: -704.656 where: short stacking energy: -304.471 Base-Backbone interact. energy: 0.843 local terms energy: -310.976469 where: bonds (distance) C4'-P energy: -53.098 bonds (distance) P-C4' energy: -64.806 flat angles C4'-P-C4' energy: -61.636 flat angles P-C4'-P energy: -44.895 tors. eta vs tors. theta energy: -86.542 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1194.986877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.986877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.786877 (E_RNA) where: Base-Base interactions energy: -702.977 where: short stacking energy: -291.715 Base-Backbone interact. energy: -1.471 local terms energy: -294.339730 where: bonds (distance) C4'-P energy: -55.603 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -71.951 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -87.020 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1223.194263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.194263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.994263 (E_RNA) where: Base-Base interactions energy: -721.648 where: short stacking energy: -284.865 Base-Backbone interact. energy: -1.144 local terms energy: -304.202554 where: bonds (distance) C4'-P energy: -57.618 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -67.592 flat angles P-C4'-P energy: -49.917 tors. eta vs tors. theta energy: -89.178 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1083.467232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.467232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.867232 (E_RNA) where: Base-Base interactions energy: -644.522 where: short stacking energy: -257.348 Base-Backbone interact. energy: 0.488 local terms energy: -246.833766 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -69.067 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1096.878587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.878587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.478587 (E_RNA) where: Base-Base interactions energy: -655.390 where: short stacking energy: -275.953 Base-Backbone interact. energy: -1.268 local terms energy: -254.820392 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -56.103 flat angles C4'-P-C4' energy: -54.887 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -69.025 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1033.204496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.204496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.604496 (E_RNA) where: Base-Base interactions energy: -573.955 where: short stacking energy: -229.926 Base-Backbone interact. energy: -0.763 local terms energy: -265.886524 where: bonds (distance) C4'-P energy: -62.904 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -64.509 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -56.682 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1017.617456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.617456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.617456 (E_RNA) where: Base-Base interactions energy: -600.400 where: short stacking energy: -251.946 Base-Backbone interact. energy: -0.924 local terms energy: -218.293023 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -58.995 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -69.183 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1324.038509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.038509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.438509 (E_RNA) where: Base-Base interactions energy: -784.281 where: short stacking energy: -323.021 Base-Backbone interact. energy: -1.241 local terms energy: -336.916570 where: bonds (distance) C4'-P energy: -68.452 bonds (distance) P-C4' energy: -64.911 flat angles C4'-P-C4' energy: -68.672 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -93.456 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1317.458952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.458952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.658952 (E_RNA) where: Base-Base interactions energy: -788.795 where: short stacking energy: -318.120 Base-Backbone interact. energy: 0.283 local terms energy: -329.146640 where: bonds (distance) C4'-P energy: -57.983 bonds (distance) P-C4' energy: -64.042 flat angles C4'-P-C4' energy: -66.612 flat angles P-C4'-P energy: -52.494 tors. eta vs tors. theta energy: -88.017 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1262.611582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.611582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.211582 (E_RNA) where: Base-Base interactions energy: -731.535 where: short stacking energy: -295.179 Base-Backbone interact. energy: -1.806 local terms energy: -334.870995 where: bonds (distance) C4'-P energy: -65.325 bonds (distance) P-C4' energy: -59.518 flat angles C4'-P-C4' energy: -68.699 flat angles P-C4'-P energy: -51.704 tors. eta vs tors. theta energy: -89.626 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1219.228545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.228545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.228545 (E_RNA) where: Base-Base interactions energy: -739.925 where: short stacking energy: -295.745 Base-Backbone interact. energy: 2.149 local terms energy: -283.452561 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -65.545 flat angles P-C4'-P energy: -40.762 tors. eta vs tors. theta energy: -83.247 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1211.861119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.861119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.861119 (E_RNA) where: Base-Base interactions energy: -706.962 where: short stacking energy: -287.814 Base-Backbone interact. energy: 4.530 local terms energy: -311.429266 where: bonds (distance) C4'-P energy: -52.962 bonds (distance) P-C4' energy: -64.457 flat angles C4'-P-C4' energy: -59.955 flat angles P-C4'-P energy: -44.599 tors. eta vs tors. theta energy: -89.457 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1186.669731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.669731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.069731 (E_RNA) where: Base-Base interactions energy: -720.147 where: short stacking energy: -279.204 Base-Backbone interact. energy: -0.747 local terms energy: -273.176243 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -52.587 flat angles C4'-P-C4' energy: -66.253 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -75.229 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1093.079613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.079613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.079613 (E_RNA) where: Base-Base interactions energy: -626.110 where: short stacking energy: -257.424 Base-Backbone interact. energy: -0.777 local terms energy: -268.192272 where: bonds (distance) C4'-P energy: -57.983 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -67.250 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1109.732314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.732314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.532314 (E_RNA) where: Base-Base interactions energy: -657.494 where: short stacking energy: -266.501 Base-Backbone interact. energy: 0.076 local terms energy: -256.114533 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -79.529 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -996.393089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.393089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.193089 (E_RNA) where: Base-Base interactions energy: -575.049 where: short stacking energy: -226.515 Base-Backbone interact. energy: 4.061 local terms energy: -238.205183 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -57.868 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -992.687662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.687662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.087662 (E_RNA) where: Base-Base interactions energy: -555.071 where: short stacking energy: -221.178 Base-Backbone interact. energy: 1.219 local terms energy: -246.235819 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -56.451 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1335.325953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.325953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.525953 (E_RNA) where: Base-Base interactions energy: -793.981 where: short stacking energy: -319.848 Base-Backbone interact. energy: -0.746 local terms energy: -340.799076 where: bonds (distance) C4'-P energy: -60.644 bonds (distance) P-C4' energy: -64.060 flat angles C4'-P-C4' energy: -69.649 flat angles P-C4'-P energy: -50.659 tors. eta vs tors. theta energy: -95.787 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1286.937621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.937621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.337621 (E_RNA) where: Base-Base interactions energy: -779.065 where: short stacking energy: -309.299 Base-Backbone interact. energy: 0.406 local terms energy: -315.678170 where: bonds (distance) C4'-P energy: -54.726 bonds (distance) P-C4' energy: -61.996 flat angles C4'-P-C4' energy: -67.246 flat angles P-C4'-P energy: -44.759 tors. eta vs tors. theta energy: -86.951 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1280.442566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.442566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.642566 (E_RNA) where: Base-Base interactions energy: -765.734 where: short stacking energy: -301.237 Base-Backbone interact. energy: -1.481 local terms energy: -313.427497 where: bonds (distance) C4'-P energy: -58.034 bonds (distance) P-C4' energy: -59.831 flat angles C4'-P-C4' energy: -67.513 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -89.238 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1218.630027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.630027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.030027 (E_RNA) where: Base-Base interactions energy: -728.305 where: short stacking energy: -282.675 Base-Backbone interact. energy: -1.989 local terms energy: -295.736310 where: bonds (distance) C4'-P energy: -58.899 bonds (distance) P-C4' energy: -55.514 flat angles C4'-P-C4' energy: -67.988 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -81.642 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1189.250238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.250238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.650238 (E_RNA) where: Base-Base interactions energy: -689.556 where: short stacking energy: -293.337 Base-Backbone interact. energy: -0.444 local terms energy: -297.649862 where: bonds (distance) C4'-P energy: -60.746 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -67.559 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -80.869 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1194.778119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.778119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.978119 (E_RNA) where: Base-Base interactions energy: -694.110 where: short stacking energy: -294.625 Base-Backbone interact. energy: -1.280 local terms energy: -299.588606 where: bonds (distance) C4'-P energy: -57.343 bonds (distance) P-C4' energy: -61.858 flat angles C4'-P-C4' energy: -56.548 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -79.437 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1151.953674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.953674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.153674 (E_RNA) where: Base-Base interactions energy: -658.309 where: short stacking energy: -276.959 Base-Backbone interact. energy: -0.762 local terms energy: -293.083594 where: bonds (distance) C4'-P energy: -54.024 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -65.824 flat angles P-C4'-P energy: -44.319 tors. eta vs tors. theta energy: -85.590 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1068.474735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.474735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.474735 (E_RNA) where: Base-Base interactions energy: -616.085 where: short stacking energy: -266.653 Base-Backbone interact. energy: -0.813 local terms energy: -253.577229 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -70.015 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1005.539708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.539708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.339708 (E_RNA) where: Base-Base interactions energy: -556.869 where: short stacking energy: -210.586 Base-Backbone interact. energy: 0.929 local terms energy: -253.399897 where: bonds (distance) C4'-P energy: -53.240 bonds (distance) P-C4' energy: -55.826 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -58.586 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1008.554555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.554555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.154555 (E_RNA) where: Base-Base interactions energy: -565.950 where: short stacking energy: -230.104 Base-Backbone interact. energy: 0.837 local terms energy: -249.041279 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -51.550 flat angles C4'-P-C4' energy: -60.135 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -52.484 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1324.026161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.026161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.226161 (E_RNA) where: Base-Base interactions energy: -803.160 where: short stacking energy: -311.773 Base-Backbone interact. energy: -0.621 local terms energy: -320.444494 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -57.483 flat angles C4'-P-C4' energy: -75.406 flat angles P-C4'-P energy: -49.241 tors. eta vs tors. theta energy: -88.551 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1285.664379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.664379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.664379 (E_RNA) where: Base-Base interactions energy: -760.740 where: short stacking energy: -292.768 Base-Backbone interact. energy: 0.767 local terms energy: -327.690732 where: bonds (distance) C4'-P energy: -59.531 bonds (distance) P-C4' energy: -68.302 flat angles C4'-P-C4' energy: -67.861 flat angles P-C4'-P energy: -46.987 tors. eta vs tors. theta energy: -85.010 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1251.068036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.068036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.068036 (E_RNA) where: Base-Base interactions energy: -739.420 where: short stacking energy: -299.535 Base-Backbone interact. energy: -1.228 local terms energy: -312.419532 where: bonds (distance) C4'-P energy: -57.368 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -62.718 flat angles P-C4'-P energy: -50.089 tors. eta vs tors. theta energy: -90.451 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1225.335777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.335777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.935777 (E_RNA) where: Base-Base interactions energy: -742.079 where: short stacking energy: -320.222 Base-Backbone interact. energy: -1.434 local terms energy: -287.422943 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -61.576 flat angles P-C4'-P energy: -46.643 tors. eta vs tors. theta energy: -86.456 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1194.264817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.264817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.264817 (E_RNA) where: Base-Base interactions energy: -701.381 where: short stacking energy: -291.823 Base-Backbone interact. energy: 1.314 local terms energy: -296.198143 where: bonds (distance) C4'-P energy: -55.501 bonds (distance) P-C4' energy: -61.571 flat angles C4'-P-C4' energy: -57.019 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -85.395 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1196.194911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.194911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.394911 (E_RNA) where: Base-Base interactions energy: -696.303 where: short stacking energy: -290.115 Base-Backbone interact. energy: 0.926 local terms energy: -301.018092 where: bonds (distance) C4'-P energy: -53.355 bonds (distance) P-C4' energy: -60.647 flat angles C4'-P-C4' energy: -62.270 flat angles P-C4'-P energy: -39.530 tors. eta vs tors. theta energy: -85.216 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1182.783656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.783656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.783656 (E_RNA) where: Base-Base interactions energy: -707.369 where: short stacking energy: -276.505 Base-Backbone interact. energy: -2.017 local terms energy: -275.396876 where: bonds (distance) C4'-P energy: -54.281 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -82.722 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1071.858586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.858586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.858586 (E_RNA) where: Base-Base interactions energy: -611.661 where: short stacking energy: -230.890 Base-Backbone interact. energy: 0.379 local terms energy: -262.576825 where: bonds (distance) C4'-P energy: -46.938 bonds (distance) P-C4' energy: -55.940 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -67.152 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1019.932865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.932865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.932865 (E_RNA) where: Base-Base interactions energy: -569.901 where: short stacking energy: -222.674 Base-Backbone interact. energy: -1.896 local terms energy: -250.136490 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -58.718 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -53.060 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1009.052179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.052179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.252179 (E_RNA) where: Base-Base interactions energy: -567.679 where: short stacking energy: -211.782 Base-Backbone interact. energy: -0.337 local terms energy: -241.235424 where: bonds (distance) C4'-P energy: -51.156 bonds (distance) P-C4' energy: -51.118 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1317.373448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.373448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.373448 (E_RNA) where: Base-Base interactions energy: -794.093 where: short stacking energy: -320.920 Base-Backbone interact. energy: -0.881 local terms energy: -324.399153 where: bonds (distance) C4'-P energy: -56.269 bonds (distance) P-C4' energy: -69.462 flat angles C4'-P-C4' energy: -65.866 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -92.837 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1294.729176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.729176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.929176 (E_RNA) where: Base-Base interactions energy: -784.515 where: short stacking energy: -300.717 Base-Backbone interact. energy: 1.353 local terms energy: -311.766234 where: bonds (distance) C4'-P energy: -51.246 bonds (distance) P-C4' energy: -69.866 flat angles C4'-P-C4' energy: -66.895 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -87.135 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1251.662235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.662235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.062235 (E_RNA) where: Base-Base interactions energy: -738.241 where: short stacking energy: -296.935 Base-Backbone interact. energy: -1.666 local terms energy: -310.155478 where: bonds (distance) C4'-P energy: -55.305 bonds (distance) P-C4' energy: -57.571 flat angles C4'-P-C4' energy: -62.888 flat angles P-C4'-P energy: -48.445 tors. eta vs tors. theta energy: -85.946 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1224.373281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.373281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.773281 (E_RNA) where: Base-Base interactions energy: -723.142 where: short stacking energy: -297.995 Base-Backbone interact. energy: -2.220 local terms energy: -306.410581 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -60.948 flat angles C4'-P-C4' energy: -64.921 flat angles P-C4'-P energy: -43.117 tors. eta vs tors. theta energy: -89.116 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1197.744328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.744328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.944328 (E_RNA) where: Base-Base interactions energy: -696.837 where: short stacking energy: -296.951 Base-Backbone interact. energy: -2.545 local terms energy: -307.561969 where: bonds (distance) C4'-P energy: -54.309 bonds (distance) P-C4' energy: -55.967 flat angles C4'-P-C4' energy: -60.063 flat angles P-C4'-P energy: -45.422 tors. eta vs tors. theta energy: -91.801 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1197.249586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.249586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.849586 (E_RNA) where: Base-Base interactions energy: -711.614 where: short stacking energy: -277.845 Base-Backbone interact. energy: -0.448 local terms energy: -290.788290 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -53.921 flat angles C4'-P-C4' energy: -66.521 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -82.650 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1097.973875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.973875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.173875 (E_RNA) where: Base-Base interactions energy: -645.939 where: short stacking energy: -260.254 Base-Backbone interact. energy: -1.652 local terms energy: -259.583044 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -61.305 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -73.962 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1085.070579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.070579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.470579 (E_RNA) where: Base-Base interactions energy: -615.798 where: short stacking energy: -249.416 Base-Backbone interact. energy: 0.219 local terms energy: -276.891251 where: bonds (distance) C4'-P energy: -55.939 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -55.440 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -72.998 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1048.900199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.900199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.100199 (E_RNA) where: Base-Base interactions energy: -604.510 where: short stacking energy: -246.550 Base-Backbone interact. energy: -0.276 local terms energy: -253.314037 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -54.529 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -67.669 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -974.025426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.025426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.625426 (E_RNA) where: Base-Base interactions energy: -567.367 where: short stacking energy: -219.641 Base-Backbone interact. energy: 0.494 local terms energy: -212.751977 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1304.782648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.782648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.182648 (E_RNA) where: Base-Base interactions energy: -765.125 where: short stacking energy: -314.547 Base-Backbone interact. energy: -1.060 local terms energy: -336.997764 where: bonds (distance) C4'-P energy: -67.200 bonds (distance) P-C4' energy: -66.162 flat angles C4'-P-C4' energy: -66.250 flat angles P-C4'-P energy: -43.644 tors. eta vs tors. theta energy: -93.743 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1282.931130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.931130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.331130 (E_RNA) where: Base-Base interactions energy: -775.965 where: short stacking energy: -290.161 Base-Backbone interact. energy: -1.310 local terms energy: -304.055530 where: bonds (distance) C4'-P energy: -56.718 bonds (distance) P-C4' energy: -55.126 flat angles C4'-P-C4' energy: -64.913 flat angles P-C4'-P energy: -47.141 tors. eta vs tors. theta energy: -80.158 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1253.468037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.468037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.268037 (E_RNA) where: Base-Base interactions energy: -732.106 where: short stacking energy: -295.596 Base-Backbone interact. energy: -0.980 local terms energy: -324.182085 where: bonds (distance) C4'-P energy: -64.062 bonds (distance) P-C4' energy: -58.688 flat angles C4'-P-C4' energy: -66.765 flat angles P-C4'-P energy: -48.947 tors. eta vs tors. theta energy: -85.720 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1238.474943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.474943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.474943 (E_RNA) where: Base-Base interactions energy: -731.833 where: short stacking energy: -308.661 Base-Backbone interact. energy: -2.429 local terms energy: -306.212579 where: bonds (distance) C4'-P energy: -53.914 bonds (distance) P-C4' energy: -55.364 flat angles C4'-P-C4' energy: -63.250 flat angles P-C4'-P energy: -41.638 tors. eta vs tors. theta energy: -92.046 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1207.226601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.226601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.626601 (E_RNA) where: Base-Base interactions energy: -709.473 where: short stacking energy: -297.191 Base-Backbone interact. energy: 0.036 local terms energy: -296.189745 where: bonds (distance) C4'-P energy: -53.369 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -68.982 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -80.490 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1197.205091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.205091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.005091 (E_RNA) where: Base-Base interactions energy: -700.113 where: short stacking energy: -288.036 Base-Backbone interact. energy: 0.467 local terms energy: -301.359191 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -64.047 flat angles P-C4'-P energy: -48.817 tors. eta vs tors. theta energy: -85.799 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1128.189132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.189132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.189132 (E_RNA) where: Base-Base interactions energy: -653.054 where: short stacking energy: -266.121 Base-Backbone interact. energy: -0.756 local terms energy: -276.379024 where: bonds (distance) C4'-P energy: -55.869 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -61.828 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -77.709 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1073.652235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.652235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.652235 (E_RNA) where: Base-Base interactions energy: -618.291 where: short stacking energy: -237.350 Base-Backbone interact. energy: -2.442 local terms energy: -254.919071 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -57.866 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -70.985 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1026.956545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.956545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.156545 (E_RNA) where: Base-Base interactions energy: -593.808 where: short stacking energy: -235.334 Base-Backbone interact. energy: 0.834 local terms energy: -234.182620 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -44.946 tors. eta vs tors. theta energy: -58.122 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -973.448535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.448535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.648535 (E_RNA) where: Base-Base interactions energy: -540.579 where: short stacking energy: -211.444 Base-Backbone interact. energy: -1.329 local terms energy: -231.740192 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -51.234 flat angles P-C4'-P energy: -43.999 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1302.760856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.760856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.160856 (E_RNA) where: Base-Base interactions energy: -768.003 where: short stacking energy: -313.696 Base-Backbone interact. energy: -1.289 local terms energy: -331.869162 where: bonds (distance) C4'-P energy: -65.665 bonds (distance) P-C4' energy: -63.391 flat angles C4'-P-C4' energy: -67.666 flat angles P-C4'-P energy: -40.905 tors. eta vs tors. theta energy: -94.242 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1274.990869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.990869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.190869 (E_RNA) where: Base-Base interactions energy: -766.121 where: short stacking energy: -284.844 Base-Backbone interact. energy: -2.550 local terms energy: -315.519879 where: bonds (distance) C4'-P energy: -60.460 bonds (distance) P-C4' energy: -56.069 flat angles C4'-P-C4' energy: -66.075 flat angles P-C4'-P energy: -51.225 tors. eta vs tors. theta energy: -81.690 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1244.902607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.902607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.102607 (E_RNA) where: Base-Base interactions energy: -722.210 where: short stacking energy: -297.541 Base-Backbone interact. energy: -2.652 local terms energy: -320.240567 where: bonds (distance) C4'-P energy: -58.072 bonds (distance) P-C4' energy: -61.192 flat angles C4'-P-C4' energy: -65.293 flat angles P-C4'-P energy: -49.459 tors. eta vs tors. theta energy: -86.225 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1245.095903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.095903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.895903 (E_RNA) where: Base-Base interactions energy: -744.144 where: short stacking energy: -305.533 Base-Backbone interact. energy: -1.001 local terms energy: -303.751434 where: bonds (distance) C4'-P energy: -55.800 bonds (distance) P-C4' energy: -58.095 flat angles C4'-P-C4' energy: -60.764 flat angles P-C4'-P energy: -42.972 tors. eta vs tors. theta energy: -86.121 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1223.451036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.451036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.651036 (E_RNA) where: Base-Base interactions energy: -722.104 where: short stacking energy: -299.392 Base-Backbone interact. energy: 3.117 local terms energy: -313.663539 where: bonds (distance) C4'-P energy: -53.885 bonds (distance) P-C4' energy: -61.132 flat angles C4'-P-C4' energy: -66.253 flat angles P-C4'-P energy: -45.223 tors. eta vs tors. theta energy: -87.170 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1185.551010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.551010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.351010 (E_RNA) where: Base-Base interactions energy: -686.060 where: short stacking energy: -287.915 Base-Backbone interact. energy: -1.561 local terms energy: -301.730012 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -57.370 flat angles C4'-P-C4' energy: -60.782 flat angles P-C4'-P energy: -47.588 tors. eta vs tors. theta energy: -87.246 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1134.998736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.998736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.798736 (E_RNA) where: Base-Base interactions energy: -646.964 where: short stacking energy: -258.479 Base-Backbone interact. energy: 3.821 local terms energy: -295.656442 where: bonds (distance) C4'-P energy: -66.205 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -62.514 flat angles P-C4'-P energy: -45.392 tors. eta vs tors. theta energy: -74.440 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1082.911966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.911966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.911966 (E_RNA) where: Base-Base interactions energy: -619.120 where: short stacking energy: -277.935 Base-Backbone interact. energy: -0.932 local terms energy: -264.859566 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -64.583 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -74.818 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1051.828802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.828802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.028802 (E_RNA) where: Base-Base interactions energy: -616.286 where: short stacking energy: -230.288 Base-Backbone interact. energy: 7.126 local terms energy: -251.869636 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -59.669 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -61.354 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -984.056129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.056129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.456129 (E_RNA) where: Base-Base interactions energy: -555.201 where: short stacking energy: -223.315 Base-Backbone interact. energy: -1.167 local terms energy: -235.087526 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -57.002 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1297.813965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.813965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.213965 (E_RNA) where: Base-Base interactions energy: -759.203 where: short stacking energy: -320.154 Base-Backbone interact. energy: -2.329 local terms energy: -334.681241 where: bonds (distance) C4'-P energy: -60.930 bonds (distance) P-C4' energy: -59.534 flat angles C4'-P-C4' energy: -70.016 flat angles P-C4'-P energy: -49.056 tors. eta vs tors. theta energy: -95.145 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1278.873360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.873360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.673360 (E_RNA) where: Base-Base interactions energy: -773.278 where: short stacking energy: -309.608 Base-Backbone interact. energy: -1.255 local terms energy: -308.140482 where: bonds (distance) C4'-P energy: -58.656 bonds (distance) P-C4' energy: -56.494 flat angles C4'-P-C4' energy: -65.389 flat angles P-C4'-P energy: -46.895 tors. eta vs tors. theta energy: -80.707 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1238.203810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.203810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.403810 (E_RNA) where: Base-Base interactions energy: -723.305 where: short stacking energy: -310.662 Base-Backbone interact. energy: 0.599 local terms energy: -315.697785 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -67.819 flat angles C4'-P-C4' energy: -72.381 flat angles P-C4'-P energy: -44.684 tors. eta vs tors. theta energy: -87.004 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1229.684686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.684686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.884686 (E_RNA) where: Base-Base interactions energy: -741.821 where: short stacking energy: -294.759 Base-Backbone interact. energy: 1.361 local terms energy: -298.424857 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -63.032 flat angles C4'-P-C4' energy: -66.995 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -80.790 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1216.008402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.008402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.808402 (E_RNA) where: Base-Base interactions energy: -727.652 where: short stacking energy: -293.125 Base-Backbone interact. energy: 1.331 local terms energy: -293.486895 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -58.333 flat angles C4'-P-C4' energy: -70.628 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -81.522 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1177.627336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.627336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.627336 (E_RNA) where: Base-Base interactions energy: -683.855 where: short stacking energy: -286.601 Base-Backbone interact. energy: -0.278 local terms energy: -295.494291 where: bonds (distance) C4'-P energy: -58.790 bonds (distance) P-C4' energy: -59.918 flat angles C4'-P-C4' energy: -57.432 flat angles P-C4'-P energy: -45.078 tors. eta vs tors. theta energy: -74.276 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1171.662404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.662404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.462404 (E_RNA) where: Base-Base interactions energy: -704.081 where: short stacking energy: -297.616 Base-Backbone interact. energy: 0.618 local terms energy: -280.998710 where: bonds (distance) C4'-P energy: -50.975 bonds (distance) P-C4' energy: -57.435 flat angles C4'-P-C4' energy: -54.472 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -84.083 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1074.810435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.810435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.610435 (E_RNA) where: Base-Base interactions energy: -618.857 where: short stacking energy: -253.602 Base-Backbone interact. energy: -1.155 local terms energy: -258.598522 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -56.862 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -42.116 tors. eta vs tors. theta energy: -61.678 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1014.469000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.469000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.269000 (E_RNA) where: Base-Base interactions energy: -563.688 where: short stacking energy: -223.505 Base-Backbone interact. energy: -3.710 local terms energy: -250.870222 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -57.382 flat angles P-C4'-P energy: -41.921 tors. eta vs tors. theta energy: -56.079 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -991.872966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.872966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.672966 (E_RNA) where: Base-Base interactions energy: -549.749 where: short stacking energy: -214.862 Base-Backbone interact. energy: -1.566 local terms energy: -244.357049 where: bonds (distance) C4'-P energy: -54.832 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -44.998 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1315.006782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.006782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.206782 (E_RNA) where: Base-Base interactions energy: -777.339 where: short stacking energy: -327.510 Base-Backbone interact. energy: -0.925 local terms energy: -336.942968 where: bonds (distance) C4'-P energy: -52.856 bonds (distance) P-C4' energy: -63.737 flat angles C4'-P-C4' energy: -70.292 flat angles P-C4'-P energy: -56.740 tors. eta vs tors. theta energy: -93.318 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1282.022581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.022581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.222581 (E_RNA) where: Base-Base interactions energy: -747.294 where: short stacking energy: -297.680 Base-Backbone interact. energy: 1.676 local terms energy: -336.604742 where: bonds (distance) C4'-P energy: -65.826 bonds (distance) P-C4' energy: -70.034 flat angles C4'-P-C4' energy: -69.182 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -88.430 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1249.653470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.653470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.853470 (E_RNA) where: Base-Base interactions energy: -730.074 where: short stacking energy: -293.079 Base-Backbone interact. energy: 1.241 local terms energy: -321.020124 where: bonds (distance) C4'-P energy: -63.141 bonds (distance) P-C4' energy: -66.219 flat angles C4'-P-C4' energy: -64.616 flat angles P-C4'-P energy: -45.908 tors. eta vs tors. theta energy: -81.135 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1207.127972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.127972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.927972 (E_RNA) where: Base-Base interactions energy: -698.173 where: short stacking energy: -287.968 Base-Backbone interact. energy: -0.088 local terms energy: -312.666927 where: bonds (distance) C4'-P energy: -54.417 bonds (distance) P-C4' energy: -65.860 flat angles C4'-P-C4' energy: -66.953 flat angles P-C4'-P energy: -45.378 tors. eta vs tors. theta energy: -80.057 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1214.305460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.305460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.905460 (E_RNA) where: Base-Base interactions energy: -721.778 where: short stacking energy: -301.394 Base-Backbone interact. energy: -2.001 local terms energy: -296.126886 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -73.682 flat angles P-C4'-P energy: -43.064 tors. eta vs tors. theta energy: -90.602 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1137.352438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.352438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.952438 (E_RNA) where: Base-Base interactions energy: -658.902 where: short stacking energy: -257.217 Base-Backbone interact. energy: -1.935 local terms energy: -282.115895 where: bonds (distance) C4'-P energy: -63.727 bonds (distance) P-C4' energy: -58.762 flat angles C4'-P-C4' energy: -62.231 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -68.743 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1149.321284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.321284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.721284 (E_RNA) where: Base-Base interactions energy: -682.533 where: short stacking energy: -263.179 Base-Backbone interact. energy: -1.785 local terms energy: -263.403220 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -56.964 flat angles P-C4'-P energy: -47.264 tors. eta vs tors. theta energy: -80.972 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1092.285552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.285552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.285552 (E_RNA) where: Base-Base interactions energy: -627.884 where: short stacking energy: -260.784 Base-Backbone interact. energy: -1.273 local terms energy: -265.128288 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -61.724 flat angles P-C4'-P energy: -39.909 tors. eta vs tors. theta energy: -70.157 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1035.416635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.416635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.616635 (E_RNA) where: Base-Base interactions energy: -584.401 where: short stacking energy: -243.401 Base-Backbone interact. energy: -1.313 local terms energy: -249.902256 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -62.719 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -990.155470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.155470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.555470 (E_RNA) where: Base-Base interactions energy: -567.450 where: short stacking energy: -222.950 Base-Backbone interact. energy: -0.765 local terms energy: -229.340437 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -53.226 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1317.816705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.816705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.016705 (E_RNA) where: Base-Base interactions energy: -791.276 where: short stacking energy: -322.981 Base-Backbone interact. energy: -2.349 local terms energy: -324.391277 where: bonds (distance) C4'-P energy: -55.752 bonds (distance) P-C4' energy: -59.612 flat angles C4'-P-C4' energy: -72.312 flat angles P-C4'-P energy: -46.457 tors. eta vs tors. theta energy: -90.258 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1276.563988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.563988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.563988 (E_RNA) where: Base-Base interactions energy: -755.270 where: short stacking energy: -322.532 Base-Backbone interact. energy: 1.521 local terms energy: -324.815310 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -64.088 flat angles C4'-P-C4' energy: -70.517 flat angles P-C4'-P energy: -48.966 tors. eta vs tors. theta energy: -85.791 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1279.312041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.312041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.312041 (E_RNA) where: Base-Base interactions energy: -754.796 where: short stacking energy: -321.312 Base-Backbone interact. energy: -0.289 local terms energy: -326.226480 where: bonds (distance) C4'-P energy: -59.296 bonds (distance) P-C4' energy: -55.787 flat angles C4'-P-C4' energy: -68.674 flat angles P-C4'-P energy: -52.371 tors. eta vs tors. theta energy: -90.099 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1223.164561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.164561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.564561 (E_RNA) where: Base-Base interactions energy: -697.191 where: short stacking energy: -293.828 Base-Backbone interact. energy: -0.309 local terms energy: -324.065320 where: bonds (distance) C4'-P energy: -55.550 bonds (distance) P-C4' energy: -70.154 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -50.383 tors. eta vs tors. theta energy: -86.621 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1172.096252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.096252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.096252 (E_RNA) where: Base-Base interactions energy: -692.348 where: short stacking energy: -266.438 Base-Backbone interact. energy: 0.198 local terms energy: -281.946671 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -58.853 flat angles C4'-P-C4' energy: -61.122 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -79.575 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1169.469509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.469509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.669509 (E_RNA) where: Base-Base interactions energy: -689.692 where: short stacking energy: -271.038 Base-Backbone interact. energy: -0.818 local terms energy: -279.159767 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -57.001 flat angles C4'-P-C4' energy: -56.590 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -82.124 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1157.751531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.751531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.751531 (E_RNA) where: Base-Base interactions energy: -684.926 where: short stacking energy: -275.971 Base-Backbone interact. energy: -1.190 local terms energy: -282.635270 where: bonds (distance) C4'-P energy: -57.331 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -66.437 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -82.294 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1072.769307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.769307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.369307 (E_RNA) where: Base-Base interactions energy: -616.090 where: short stacking energy: -250.036 Base-Backbone interact. energy: 3.338 local terms energy: -265.616621 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -70.845 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1059.062348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.062348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.862348 (E_RNA) where: Base-Base interactions energy: -605.375 where: short stacking energy: -249.156 Base-Backbone interact. energy: -1.184 local terms energy: -256.303437 where: bonds (distance) C4'-P energy: -53.895 bonds (distance) P-C4' energy: -59.173 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -70.158 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -949.615815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.615815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.215815 (E_RNA) where: Base-Base interactions energy: -544.062 where: short stacking energy: -203.580 Base-Backbone interact. energy: -1.018 local terms energy: -210.135817 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -53.466 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1331.453802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.453802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.453802 (E_RNA) where: Base-Base interactions energy: -791.352 where: short stacking energy: -315.732 Base-Backbone interact. energy: -0.223 local terms energy: -341.878936 where: bonds (distance) C4'-P energy: -68.091 bonds (distance) P-C4' energy: -59.395 flat angles C4'-P-C4' energy: -70.006 flat angles P-C4'-P energy: -51.011 tors. eta vs tors. theta energy: -93.376 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1286.638756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.638756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.838756 (E_RNA) where: Base-Base interactions energy: -763.263 where: short stacking energy: -303.935 Base-Backbone interact. energy: 0.211 local terms energy: -323.787245 where: bonds (distance) C4'-P energy: -68.598 bonds (distance) P-C4' energy: -55.509 flat angles C4'-P-C4' energy: -69.871 flat angles P-C4'-P energy: -43.364 tors. eta vs tors. theta energy: -86.446 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1274.055079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.055079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.255079 (E_RNA) where: Base-Base interactions energy: -750.238 where: short stacking energy: -314.077 Base-Backbone interact. energy: -0.063 local terms energy: -323.953945 where: bonds (distance) C4'-P energy: -61.331 bonds (distance) P-C4' energy: -64.937 flat angles C4'-P-C4' energy: -65.138 flat angles P-C4'-P energy: -45.992 tors. eta vs tors. theta energy: -86.556 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1221.507152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.507152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.507152 (E_RNA) where: Base-Base interactions energy: -709.642 where: short stacking energy: -299.555 Base-Backbone interact. energy: -1.415 local terms energy: -312.449845 where: bonds (distance) C4'-P energy: -52.442 bonds (distance) P-C4' energy: -60.485 flat angles C4'-P-C4' energy: -68.470 flat angles P-C4'-P energy: -41.294 tors. eta vs tors. theta energy: -89.759 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1190.733631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.733631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.733631 (E_RNA) where: Base-Base interactions energy: -685.545 where: short stacking energy: -275.122 Base-Backbone interact. energy: -1.728 local terms energy: -305.461071 where: bonds (distance) C4'-P energy: -60.040 bonds (distance) P-C4' energy: -60.087 flat angles C4'-P-C4' energy: -64.784 flat angles P-C4'-P energy: -43.458 tors. eta vs tors. theta energy: -77.093 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1191.923213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.923213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.723213 (E_RNA) where: Base-Base interactions energy: -716.378 where: short stacking energy: -291.077 Base-Backbone interact. energy: 2.573 local terms energy: -281.918049 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -67.866 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -82.434 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1142.591441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.591441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.391441 (E_RNA) where: Base-Base interactions energy: -647.468 where: short stacking energy: -266.894 Base-Backbone interact. energy: -0.394 local terms energy: -298.530056 where: bonds (distance) C4'-P energy: -59.211 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -63.250 flat angles P-C4'-P energy: -44.356 tors. eta vs tors. theta energy: -82.992 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1044.967699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.967699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.967699 (E_RNA) where: Base-Base interactions energy: -598.297 where: short stacking energy: -241.908 Base-Backbone interact. energy: -2.299 local terms energy: -246.371982 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -54.225 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -64.055 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1024.193853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.193853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.793853 (E_RNA) where: Base-Base interactions energy: -579.925 where: short stacking energy: -237.880 Base-Backbone interact. energy: 4.043 local terms energy: -253.911181 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -59.058 flat angles C4'-P-C4' energy: -64.935 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -53.392 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1010.010189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.010189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.010189 (E_RNA) where: Base-Base interactions energy: -578.901 where: short stacking energy: -231.369 Base-Backbone interact. energy: 5.539 local terms energy: -238.648276 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -57.446 flat angles P-C4'-P energy: -40.797 tors. eta vs tors. theta energy: -60.176 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1321.634117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.634117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.034117 (E_RNA) where: Base-Base interactions energy: -796.996 where: short stacking energy: -327.664 Base-Backbone interact. energy: -0.370 local terms energy: -322.668029 where: bonds (distance) C4'-P energy: -52.328 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -72.663 flat angles P-C4'-P energy: -48.104 tors. eta vs tors. theta energy: -93.979 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1279.836330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.836330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.036330 (E_RNA) where: Base-Base interactions energy: -754.563 where: short stacking energy: -306.052 Base-Backbone interact. energy: -1.387 local terms energy: -324.086314 where: bonds (distance) C4'-P energy: -64.828 bonds (distance) P-C4' energy: -57.723 flat angles C4'-P-C4' energy: -70.811 flat angles P-C4'-P energy: -42.412 tors. eta vs tors. theta energy: -88.312 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1233.171206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.171206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.171206 (E_RNA) where: Base-Base interactions energy: -729.955 where: short stacking energy: -286.996 Base-Backbone interact. energy: -2.960 local terms energy: -302.256051 where: bonds (distance) C4'-P energy: -54.017 bonds (distance) P-C4' energy: -60.914 flat angles C4'-P-C4' energy: -68.506 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -79.340 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1219.469753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.469753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.269753 (E_RNA) where: Base-Base interactions energy: -722.075 where: short stacking energy: -283.004 Base-Backbone interact. energy: -0.350 local terms energy: -300.845304 where: bonds (distance) C4'-P energy: -59.242 bonds (distance) P-C4' energy: -59.133 flat angles C4'-P-C4' energy: -63.535 flat angles P-C4'-P energy: -47.711 tors. eta vs tors. theta energy: -71.223 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1204.465091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.465091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.465091 (E_RNA) where: Base-Base interactions energy: -717.166 where: short stacking energy: -297.072 Base-Backbone interact. energy: -1.518 local terms energy: -287.781276 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -64.053 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -88.522 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1151.513748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.513748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.713748 (E_RNA) where: Base-Base interactions energy: -660.413 where: short stacking energy: -256.491 Base-Backbone interact. energy: -1.398 local terms energy: -289.902688 where: bonds (distance) C4'-P energy: -52.217 bonds (distance) P-C4' energy: -60.875 flat angles C4'-P-C4' energy: -61.828 flat angles P-C4'-P energy: -44.785 tors. eta vs tors. theta energy: -70.197 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1129.729489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.729489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.129489 (E_RNA) where: Base-Base interactions energy: -642.477 where: short stacking energy: -269.410 Base-Backbone interact. energy: -2.121 local terms energy: -283.531569 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -56.420 flat angles C4'-P-C4' energy: -66.353 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -75.430 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1054.689742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.689742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.889742 (E_RNA) where: Base-Base interactions energy: -613.722 where: short stacking energy: -229.187 Base-Backbone interact. energy: 3.037 local terms energy: -244.204796 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -59.861 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -64.795 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1007.139825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.139825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.739825 (E_RNA) where: Base-Base interactions energy: -574.694 where: short stacking energy: -234.110 Base-Backbone interact. energy: -1.825 local terms energy: -236.221134 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -56.354 flat angles C4'-P-C4' energy: -55.120 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -55.293 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -998.542789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.542789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.942789 (E_RNA) where: Base-Base interactions energy: -572.654 where: short stacking energy: -246.460 Base-Backbone interact. energy: -0.316 local terms energy: -232.973095 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -58.299 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1308.595331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.595331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.795331 (E_RNA) where: Base-Base interactions energy: -781.760 where: short stacking energy: -325.107 Base-Backbone interact. energy: 2.440 local terms energy: -329.475963 where: bonds (distance) C4'-P energy: -55.779 bonds (distance) P-C4' energy: -61.550 flat angles C4'-P-C4' energy: -69.320 flat angles P-C4'-P energy: -49.110 tors. eta vs tors. theta energy: -93.717 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1293.392674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.392674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.992674 (E_RNA) where: Base-Base interactions energy: -776.827 where: short stacking energy: -314.789 Base-Backbone interact. energy: -1.478 local terms energy: -320.687566 where: bonds (distance) C4'-P energy: -60.658 bonds (distance) P-C4' energy: -56.412 flat angles C4'-P-C4' energy: -63.920 flat angles P-C4'-P energy: -44.398 tors. eta vs tors. theta energy: -95.299 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1242.657103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.657103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.457103 (E_RNA) where: Base-Base interactions energy: -725.089 where: short stacking energy: -304.104 Base-Backbone interact. energy: -0.570 local terms energy: -320.798556 where: bonds (distance) C4'-P energy: -56.835 bonds (distance) P-C4' energy: -58.465 flat angles C4'-P-C4' energy: -67.637 flat angles P-C4'-P energy: -47.095 tors. eta vs tors. theta energy: -90.766 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1195.252013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.252013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.852013 (E_RNA) where: Base-Base interactions energy: -720.645 where: short stacking energy: -272.237 Base-Backbone interact. energy: -1.201 local terms energy: -279.005804 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -60.699 flat angles C4'-P-C4' energy: -62.017 flat angles P-C4'-P energy: -41.139 tors. eta vs tors. theta energy: -79.176 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1193.681724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.681724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.281724 (E_RNA) where: Base-Base interactions energy: -700.792 where: short stacking energy: -280.593 Base-Backbone interact. energy: -1.602 local terms energy: -296.887255 where: bonds (distance) C4'-P energy: -58.763 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -64.406 flat angles P-C4'-P energy: -44.088 tors. eta vs tors. theta energy: -79.631 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1116.768265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.768265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.568265 (E_RNA) where: Base-Base interactions energy: -643.058 where: short stacking energy: -252.429 Base-Backbone interact. energy: -1.564 local terms energy: -275.946875 where: bonds (distance) C4'-P energy: -53.274 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -43.608 tors. eta vs tors. theta energy: -73.235 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1200.130532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.130532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.130532 (E_RNA) where: Base-Base interactions energy: -706.509 where: short stacking energy: -289.436 Base-Backbone interact. energy: -1.061 local terms energy: -294.560744 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -56.878 flat angles P-C4'-P energy: -44.496 tors. eta vs tors. theta energy: -93.843 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1058.927578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.927578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.527578 (E_RNA) where: Base-Base interactions energy: -601.347 where: short stacking energy: -242.838 Base-Backbone interact. energy: -1.220 local terms energy: -261.960024 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -54.802 flat angles P-C4'-P energy: -46.984 tors. eta vs tors. theta energy: -67.163 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1067.632587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.632587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.232587 (E_RNA) where: Base-Base interactions energy: -623.854 where: short stacking energy: -263.507 Base-Backbone interact. energy: -0.204 local terms energy: -249.174753 where: bonds (distance) C4'-P energy: -53.487 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -70.229 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -980.291977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.291977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.691977 (E_RNA) where: Base-Base interactions energy: -545.703 where: short stacking energy: -221.307 Base-Backbone interact. energy: 6.729 local terms energy: -248.718144 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -64.975 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -55.587 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1317.551174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.551174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.751174 (E_RNA) where: Base-Base interactions energy: -786.034 where: short stacking energy: -336.273 Base-Backbone interact. energy: 1.044 local terms energy: -332.760941 where: bonds (distance) C4'-P energy: -56.286 bonds (distance) P-C4' energy: -60.976 flat angles C4'-P-C4' energy: -73.523 flat angles P-C4'-P energy: -48.192 tors. eta vs tors. theta energy: -93.785 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1276.697534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.697534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.497534 (E_RNA) where: Base-Base interactions energy: -748.564 where: short stacking energy: -310.289 Base-Backbone interact. energy: -0.532 local terms energy: -331.402241 where: bonds (distance) C4'-P energy: -55.311 bonds (distance) P-C4' energy: -62.754 flat angles C4'-P-C4' energy: -65.593 flat angles P-C4'-P energy: -52.598 tors. eta vs tors. theta energy: -95.146 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1264.839842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.839842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.039842 (E_RNA) where: Base-Base interactions energy: -755.052 where: short stacking energy: -317.896 Base-Backbone interact. energy: -1.677 local terms energy: -308.311223 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -66.844 flat angles P-C4'-P energy: -49.096 tors. eta vs tors. theta energy: -90.702 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1233.057268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.057268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.057268 (E_RNA) where: Base-Base interactions energy: -727.274 where: short stacking energy: -312.522 Base-Backbone interact. energy: -0.215 local terms energy: -307.567899 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -55.897 flat angles C4'-P-C4' energy: -71.453 flat angles P-C4'-P energy: -41.881 tors. eta vs tors. theta energy: -91.991 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1200.518249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.518249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.718249 (E_RNA) where: Base-Base interactions energy: -706.464 where: short stacking energy: -288.783 Base-Backbone interact. energy: -1.210 local terms energy: -293.044818 where: bonds (distance) C4'-P energy: -54.998 bonds (distance) P-C4' energy: -57.548 flat angles C4'-P-C4' energy: -64.410 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -77.100 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1206.938191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.938191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.738191 (E_RNA) where: Base-Base interactions energy: -719.133 where: short stacking energy: -302.423 Base-Backbone interact. energy: 1.015 local terms energy: -292.619882 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -60.129 flat angles C4'-P-C4' energy: -65.573 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -92.254 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1077.388314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.388314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.388314 (E_RNA) where: Base-Base interactions energy: -627.055 where: short stacking energy: -253.139 Base-Backbone interact. energy: -2.536 local terms energy: -249.797594 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -74.520 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1055.154595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.154595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.154595 (E_RNA) where: Base-Base interactions energy: -613.706 where: short stacking energy: -241.942 Base-Backbone interact. energy: -1.143 local terms energy: -242.306385 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -54.729 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -72.083 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1027.343083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.343083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.343083 (E_RNA) where: Base-Base interactions energy: -598.952 where: short stacking energy: -245.443 Base-Backbone interact. energy: 1.277 local terms energy: -231.668295 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -54.622 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -53.026 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -961.531845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.531845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.531845 (E_RNA) where: Base-Base interactions energy: -541.119 where: short stacking energy: -195.107 Base-Backbone interact. energy: -0.448 local terms energy: -230.965257 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1319.460219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.460219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.660219 (E_RNA) where: Base-Base interactions energy: -786.638 where: short stacking energy: -322.394 Base-Backbone interact. energy: -1.065 local terms energy: -331.957917 where: bonds (distance) C4'-P energy: -50.422 bonds (distance) P-C4' energy: -60.463 flat angles C4'-P-C4' energy: -77.066 flat angles P-C4'-P energy: -50.360 tors. eta vs tors. theta energy: -93.647 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1288.251303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.251303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.451303 (E_RNA) where: Base-Base interactions energy: -772.161 where: short stacking energy: -312.884 Base-Backbone interact. energy: 0.353 local terms energy: -316.643386 where: bonds (distance) C4'-P energy: -56.773 bonds (distance) P-C4' energy: -57.725 flat angles C4'-P-C4' energy: -68.598 flat angles P-C4'-P energy: -44.378 tors. eta vs tors. theta energy: -89.170 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1267.490693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.490693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.090693 (E_RNA) where: Base-Base interactions energy: -769.541 where: short stacking energy: -305.495 Base-Backbone interact. energy: -1.806 local terms energy: -301.743704 where: bonds (distance) C4'-P energy: -55.357 bonds (distance) P-C4' energy: -58.310 flat angles C4'-P-C4' energy: -67.874 flat angles P-C4'-P energy: -44.280 tors. eta vs tors. theta energy: -75.922 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1221.956513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.956513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.756513 (E_RNA) where: Base-Base interactions energy: -711.238 where: short stacking energy: -298.309 Base-Backbone interact. energy: -1.361 local terms energy: -313.157688 where: bonds (distance) C4'-P energy: -57.394 bonds (distance) P-C4' energy: -61.833 flat angles C4'-P-C4' energy: -54.360 flat angles P-C4'-P energy: -52.855 tors. eta vs tors. theta energy: -86.716 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1239.921942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.921942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.121942 (E_RNA) where: Base-Base interactions energy: -751.222 where: short stacking energy: -304.449 Base-Backbone interact. energy: 6.578 local terms energy: -295.477532 where: bonds (distance) C4'-P energy: -54.912 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -43.973 tors. eta vs tors. theta energy: -93.068 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1188.174627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.174627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.174627 (E_RNA) where: Base-Base interactions energy: -699.785 where: short stacking energy: -307.673 Base-Backbone interact. energy: -0.448 local terms energy: -298.941735 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -63.445 flat angles C4'-P-C4' energy: -63.395 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -86.271 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1151.258657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.258657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.058657 (E_RNA) where: Base-Base interactions energy: -688.919 where: short stacking energy: -277.053 Base-Backbone interact. energy: -0.653 local terms energy: -265.486339 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -57.716 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -85.912 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1057.900001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.900001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.900001 (E_RNA) where: Base-Base interactions energy: -599.568 where: short stacking energy: -238.785 Base-Backbone interact. energy: -1.076 local terms energy: -259.256592 where: bonds (distance) C4'-P energy: -58.261 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -55.535 flat angles P-C4'-P energy: -41.445 tors. eta vs tors. theta energy: -56.759 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1044.801194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.801194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.801194 (E_RNA) where: Base-Base interactions energy: -614.633 where: short stacking energy: -253.354 Base-Backbone interact. energy: -0.196 local terms energy: -231.972368 where: bonds (distance) C4'-P energy: -56.118 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -57.074 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -59.232 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -961.600629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.600629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.400629 (E_RNA) where: Base-Base interactions energy: -558.961 where: short stacking energy: -220.394 Base-Backbone interact. energy: 5.423 local terms energy: -211.862341 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -53.774 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1328.369159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.369159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.769159 (E_RNA) where: Base-Base interactions energy: -792.584 where: short stacking energy: -335.462 Base-Backbone interact. energy: 1.672 local terms energy: -335.856498 where: bonds (distance) C4'-P energy: -51.925 bonds (distance) P-C4' energy: -64.905 flat angles C4'-P-C4' energy: -75.480 flat angles P-C4'-P energy: -48.472 tors. eta vs tors. theta energy: -95.074 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1290.358191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.358191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.158191 (E_RNA) where: Base-Base interactions energy: -768.193 where: short stacking energy: -302.083 Base-Backbone interact. energy: -1.635 local terms energy: -324.330134 where: bonds (distance) C4'-P energy: -65.379 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -68.765 flat angles P-C4'-P energy: -44.344 tors. eta vs tors. theta energy: -93.182 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1252.151525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.151525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.351525 (E_RNA) where: Base-Base interactions energy: -731.852 where: short stacking energy: -281.112 Base-Backbone interact. energy: -1.732 local terms energy: -327.766690 where: bonds (distance) C4'-P energy: -63.500 bonds (distance) P-C4' energy: -62.407 flat angles C4'-P-C4' energy: -66.688 flat angles P-C4'-P energy: -50.531 tors. eta vs tors. theta energy: -84.641 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1221.365690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.365690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.365690 (E_RNA) where: Base-Base interactions energy: -713.873 where: short stacking energy: -282.147 Base-Backbone interact. energy: -0.139 local terms energy: -309.353269 where: bonds (distance) C4'-P energy: -62.203 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -68.308 flat angles P-C4'-P energy: -43.782 tors. eta vs tors. theta energy: -92.424 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1221.336171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.336171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.736171 (E_RNA) where: Base-Base interactions energy: -712.320 where: short stacking energy: -289.166 Base-Backbone interact. energy: 1.829 local terms energy: -318.245458 where: bonds (distance) C4'-P energy: -57.832 bonds (distance) P-C4' energy: -67.702 flat angles C4'-P-C4' energy: -60.087 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -98.315 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1151.727404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.727404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.527404 (E_RNA) where: Base-Base interactions energy: -664.127 where: short stacking energy: -267.074 Base-Backbone interact. energy: -0.903 local terms energy: -290.498054 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -55.885 flat angles C4'-P-C4' energy: -62.212 flat angles P-C4'-P energy: -41.822 tors. eta vs tors. theta energy: -79.171 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1101.348267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.348267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.348267 (E_RNA) where: Base-Base interactions energy: -648.850 where: short stacking energy: -263.149 Base-Backbone interact. energy: -0.522 local terms energy: -253.976738 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -56.722 flat angles P-C4'-P energy: -42.747 tors. eta vs tors. theta energy: -69.538 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1043.413509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.413509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.813509 (E_RNA) where: Base-Base interactions energy: -589.947 where: short stacking energy: -232.325 Base-Backbone interact. energy: -1.314 local terms energy: -250.553235 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -53.639 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1038.823584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.823584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.623584 (E_RNA) where: Base-Base interactions energy: -607.182 where: short stacking energy: -235.224 Base-Backbone interact. energy: 2.359 local terms energy: -246.800727 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -67.947 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -57.004 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -897.221548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.221548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.221548 (E_RNA) where: Base-Base interactions energy: -500.456 where: short stacking energy: -205.182 Base-Backbone interact. energy: -0.521 local terms energy: -225.244649 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1313.691923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.691923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.091923 (E_RNA) where: Base-Base interactions energy: -796.392 where: short stacking energy: -298.841 Base-Backbone interact. energy: 1.949 local terms energy: -317.649174 where: bonds (distance) C4'-P energy: -65.591 bonds (distance) P-C4' energy: -60.467 flat angles C4'-P-C4' energy: -62.247 flat angles P-C4'-P energy: -41.473 tors. eta vs tors. theta energy: -87.871 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1298.505763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.505763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.505763 (E_RNA) where: Base-Base interactions energy: -776.346 where: short stacking energy: -321.899 Base-Backbone interact. energy: -0.970 local terms energy: -323.190290 where: bonds (distance) C4'-P energy: -57.076 bonds (distance) P-C4' energy: -64.422 flat angles C4'-P-C4' energy: -74.628 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -85.982 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1241.712421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.712421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.712421 (E_RNA) where: Base-Base interactions energy: -737.863 where: short stacking energy: -290.165 Base-Backbone interact. energy: -0.727 local terms energy: -305.123268 where: bonds (distance) C4'-P energy: -64.053 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -68.816 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -82.023 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1245.675862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.675862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.075862 (E_RNA) where: Base-Base interactions energy: -733.317 where: short stacking energy: -284.779 Base-Backbone interact. energy: -1.239 local terms energy: -318.519191 where: bonds (distance) C4'-P energy: -61.827 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -63.781 flat angles P-C4'-P energy: -51.662 tors. eta vs tors. theta energy: -92.855 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1211.393834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.393834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.193834 (E_RNA) where: Base-Base interactions energy: -710.101 where: short stacking energy: -293.721 Base-Backbone interact. energy: -2.698 local terms energy: -302.395222 where: bonds (distance) C4'-P energy: -55.513 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -72.187 flat angles P-C4'-P energy: -40.744 tors. eta vs tors. theta energy: -84.813 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1141.816097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.816097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.816097 (E_RNA) where: Base-Base interactions energy: -675.470 where: short stacking energy: -289.803 Base-Backbone interact. energy: -0.991 local terms energy: -267.355252 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -55.827 flat angles C4'-P-C4' energy: -60.695 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -75.296 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1157.697977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.697977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.497977 (E_RNA) where: Base-Base interactions energy: -681.210 where: short stacking energy: -278.238 Base-Backbone interact. energy: -1.192 local terms energy: -279.096420 where: bonds (distance) C4'-P energy: -58.671 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -55.552 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -85.370 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1046.959546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.959546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.759546 (E_RNA) where: Base-Base interactions energy: -594.260 where: short stacking energy: -228.517 Base-Backbone interact. energy: -2.814 local terms energy: -253.685306 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -53.806 flat angles C4'-P-C4' energy: -52.601 flat angles P-C4'-P energy: -43.678 tors. eta vs tors. theta energy: -58.213 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1030.927966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.927966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.727966 (E_RNA) where: Base-Base interactions energy: -594.181 where: short stacking energy: -231.004 Base-Backbone interact. energy: 0.526 local terms energy: -241.072602 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -57.460 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -54.834 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -931.536368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.536368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.136368 (E_RNA) where: Base-Base interactions energy: -525.997 where: short stacking energy: -213.173 Base-Backbone interact. energy: -1.612 local terms energy: -218.528063 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -53.596 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1306.700641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.700641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.500641 (E_RNA) where: Base-Base interactions energy: -793.065 where: short stacking energy: -299.509 Base-Backbone interact. energy: -0.913 local terms energy: -316.523439 where: bonds (distance) C4'-P energy: -59.508 bonds (distance) P-C4' energy: -64.783 flat angles C4'-P-C4' energy: -68.641 flat angles P-C4'-P energy: -39.189 tors. eta vs tors. theta energy: -84.403 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1301.752099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.752099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.952099 (E_RNA) where: Base-Base interactions energy: -768.745 where: short stacking energy: -326.673 Base-Backbone interact. energy: -2.944 local terms energy: -330.263064 where: bonds (distance) C4'-P energy: -53.919 bonds (distance) P-C4' energy: -64.990 flat angles C4'-P-C4' energy: -67.901 flat angles P-C4'-P energy: -48.560 tors. eta vs tors. theta energy: -94.893 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1248.210947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.210947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.210947 (E_RNA) where: Base-Base interactions energy: -728.215 where: short stacking energy: -278.611 Base-Backbone interact. energy: -0.710 local terms energy: -321.286129 where: bonds (distance) C4'-P energy: -59.260 bonds (distance) P-C4' energy: -63.182 flat angles C4'-P-C4' energy: -72.117 flat angles P-C4'-P energy: -41.380 tors. eta vs tors. theta energy: -85.347 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1224.033614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.033614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.433614 (E_RNA) where: Base-Base interactions energy: -729.768 where: short stacking energy: -285.043 Base-Backbone interact. energy: -0.108 local terms energy: -292.557573 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -61.190 flat angles C4'-P-C4' energy: -59.329 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -86.516 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1210.364221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.364221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.764221 (E_RNA) where: Base-Base interactions energy: -719.959 where: short stacking energy: -302.622 Base-Backbone interact. energy: -0.566 local terms energy: -288.238963 where: bonds (distance) C4'-P energy: -58.070 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -55.605 flat angles P-C4'-P energy: -42.780 tors. eta vs tors. theta energy: -87.073 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1186.064583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.064583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.264583 (E_RNA) where: Base-Base interactions energy: -690.541 where: short stacking energy: -282.756 Base-Backbone interact. energy: -2.178 local terms energy: -293.545413 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -55.296 flat angles C4'-P-C4' energy: -64.559 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -90.958 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1094.987876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.987876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.187876 (E_RNA) where: Base-Base interactions energy: -612.475 where: short stacking energy: -258.226 Base-Backbone interact. energy: -3.528 local terms energy: -279.184589 where: bonds (distance) C4'-P energy: -49.233 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -69.832 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -70.647 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1088.373755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.373755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.773755 (E_RNA) where: Base-Base interactions energy: -633.833 where: short stacking energy: -253.921 Base-Backbone interact. energy: -1.716 local terms energy: -260.225518 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -70.095 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1037.356525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.356525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.156525 (E_RNA) where: Base-Base interactions energy: -584.956 where: short stacking energy: -232.732 Base-Backbone interact. energy: -0.816 local terms energy: -255.384396 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -58.389 flat angles P-C4'-P energy: -43.181 tors. eta vs tors. theta energy: -65.720 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -945.867431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.867431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.267431 (E_RNA) where: Base-Base interactions energy: -536.966 where: short stacking energy: -210.512 Base-Backbone interact. energy: 4.728 local terms energy: -230.030100 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -57.377 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1313.992173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.992173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.592173 (E_RNA) where: Base-Base interactions energy: -784.290 where: short stacking energy: -311.871 Base-Backbone interact. energy: -1.659 local terms energy: -333.642858 where: bonds (distance) C4'-P energy: -59.110 bonds (distance) P-C4' energy: -64.070 flat angles C4'-P-C4' energy: -65.393 flat angles P-C4'-P energy: -46.775 tors. eta vs tors. theta energy: -98.294 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1307.242068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.242068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.042068 (E_RNA) where: Base-Base interactions energy: -764.634 where: short stacking energy: -311.274 Base-Backbone interact. energy: 0.545 local terms energy: -346.953272 where: bonds (distance) C4'-P energy: -58.549 bonds (distance) P-C4' energy: -68.361 flat angles C4'-P-C4' energy: -70.686 flat angles P-C4'-P energy: -55.657 tors. eta vs tors. theta energy: -93.701 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1257.246813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.246813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.246813 (E_RNA) where: Base-Base interactions energy: -734.801 where: short stacking energy: -307.990 Base-Backbone interact. energy: -1.928 local terms energy: -322.518399 where: bonds (distance) C4'-P energy: -54.695 bonds (distance) P-C4' energy: -59.789 flat angles C4'-P-C4' energy: -68.862 flat angles P-C4'-P energy: -46.981 tors. eta vs tors. theta energy: -92.191 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1212.309143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.309143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.109143 (E_RNA) where: Base-Base interactions energy: -710.858 where: short stacking energy: -290.056 Base-Backbone interact. energy: -1.038 local terms energy: -304.212941 where: bonds (distance) C4'-P energy: -53.787 bonds (distance) P-C4' energy: -55.653 flat angles C4'-P-C4' energy: -67.136 flat angles P-C4'-P energy: -43.514 tors. eta vs tors. theta energy: -84.123 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1203.706517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.706517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.506517 (E_RNA) where: Base-Base interactions energy: -695.537 where: short stacking energy: -278.134 Base-Backbone interact. energy: -1.389 local terms energy: -310.580610 where: bonds (distance) C4'-P energy: -60.007 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -66.938 flat angles P-C4'-P energy: -45.561 tors. eta vs tors. theta energy: -92.475 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1171.867630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.867630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.267630 (E_RNA) where: Base-Base interactions energy: -691.522 where: short stacking energy: -299.267 Base-Backbone interact. energy: -1.390 local terms energy: -286.356028 where: bonds (distance) C4'-P energy: -52.114 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -64.015 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -83.433 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1099.126625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.126625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.926625 (E_RNA) where: Base-Base interactions energy: -657.173 where: short stacking energy: -273.682 Base-Backbone interact. energy: 3.845 local terms energy: -249.598501 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -56.107 flat angles C4'-P-C4' energy: -60.260 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -65.327 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1074.423948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.423948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.823948 (E_RNA) where: Base-Base interactions energy: -606.766 where: short stacking energy: -245.381 Base-Backbone interact. energy: -2.408 local terms energy: -263.649889 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -57.275 flat angles C4'-P-C4' energy: -68.488 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -65.242 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1063.593873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.593873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.593873 (E_RNA) where: Base-Base interactions energy: -629.577 where: short stacking energy: -240.795 Base-Backbone interact. energy: -0.502 local terms energy: -244.514363 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -56.125 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -57.325 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -941.275465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.275465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.675465 (E_RNA) where: Base-Base interactions energy: -537.864 where: short stacking energy: -217.623 Base-Backbone interact. energy: 0.693 local terms energy: -229.503592 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -56.686 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -54.158 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1321.799719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.799719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.999719 (E_RNA) where: Base-Base interactions energy: -789.998 where: short stacking energy: -308.925 Base-Backbone interact. energy: -0.896 local terms energy: -331.106158 where: bonds (distance) C4'-P energy: -60.103 bonds (distance) P-C4' energy: -57.263 flat angles C4'-P-C4' energy: -66.623 flat angles P-C4'-P energy: -57.250 tors. eta vs tors. theta energy: -89.866 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1288.262498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.262498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.662498 (E_RNA) where: Base-Base interactions energy: -760.444 where: short stacking energy: -307.018 Base-Backbone interact. energy: -1.446 local terms energy: -333.771988 where: bonds (distance) C4'-P energy: -56.961 bonds (distance) P-C4' energy: -62.882 flat angles C4'-P-C4' energy: -65.182 flat angles P-C4'-P energy: -56.913 tors. eta vs tors. theta energy: -91.834 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1280.963863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.963863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.163863 (E_RNA) where: Base-Base interactions energy: -766.473 where: short stacking energy: -312.197 Base-Backbone interact. energy: 0.180 local terms energy: -314.870608 where: bonds (distance) C4'-P energy: -53.024 bonds (distance) P-C4' energy: -61.787 flat angles C4'-P-C4' energy: -64.429 flat angles P-C4'-P energy: -47.024 tors. eta vs tors. theta energy: -88.607 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1226.658547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.658547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.458547 (E_RNA) where: Base-Base interactions energy: -719.629 where: short stacking energy: -289.089 Base-Backbone interact. energy: 0.370 local terms energy: -311.199457 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -63.061 flat angles C4'-P-C4' energy: -65.656 flat angles P-C4'-P energy: -44.079 tors. eta vs tors. theta energy: -85.307 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1187.802948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.802948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.802948 (E_RNA) where: Base-Base interactions energy: -699.277 where: short stacking energy: -284.553 Base-Backbone interact. energy: -1.763 local terms energy: -288.762622 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -57.706 flat angles C4'-P-C4' energy: -63.647 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -79.439 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1176.261821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.261821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.261821 (E_RNA) where: Base-Base interactions energy: -688.870 where: short stacking energy: -284.233 Base-Backbone interact. energy: -2.675 local terms energy: -286.717253 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -64.736 flat angles C4'-P-C4' energy: -56.234 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -78.355 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1126.867465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.867465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.067465 (E_RNA) where: Base-Base interactions energy: -668.278 where: short stacking energy: -266.705 Base-Backbone interact. energy: -3.257 local terms energy: -255.532251 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -65.083 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1100.475302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.475302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.475302 (E_RNA) where: Base-Base interactions energy: -637.043 where: short stacking energy: -246.336 Base-Backbone interact. energy: -1.967 local terms energy: -263.465507 where: bonds (distance) C4'-P energy: -53.945 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -75.888 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1038.989994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.989994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.589994 (E_RNA) where: Base-Base interactions energy: -595.382 where: short stacking energy: -222.652 Base-Backbone interact. energy: 0.535 local terms energy: -249.742702 where: bonds (distance) C4'-P energy: -56.205 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -38.403 tors. eta vs tors. theta energy: -62.565 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -916.434974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.434974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.034974 (E_RNA) where: Base-Base interactions energy: -521.740 where: short stacking energy: -206.520 Base-Backbone interact. energy: 2.007 local terms energy: -220.302239 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1332.249119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.249119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.649119 (E_RNA) where: Base-Base interactions energy: -801.562 where: short stacking energy: -313.496 Base-Backbone interact. energy: -1.353 local terms energy: -327.734467 where: bonds (distance) C4'-P energy: -55.542 bonds (distance) P-C4' energy: -57.034 flat angles C4'-P-C4' energy: -65.886 flat angles P-C4'-P energy: -57.081 tors. eta vs tors. theta energy: -92.191 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1283.735824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.735824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.135824 (E_RNA) where: Base-Base interactions energy: -753.749 where: short stacking energy: -295.060 Base-Backbone interact. energy: 1.406 local terms energy: -329.793341 where: bonds (distance) C4'-P energy: -57.494 bonds (distance) P-C4' energy: -64.116 flat angles C4'-P-C4' energy: -75.300 flat angles P-C4'-P energy: -45.997 tors. eta vs tors. theta energy: -86.886 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1266.350271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.350271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.150271 (E_RNA) where: Base-Base interactions energy: -759.650 where: short stacking energy: -314.446 Base-Backbone interact. energy: -3.360 local terms energy: -307.140179 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -61.189 flat angles P-C4'-P energy: -54.422 tors. eta vs tors. theta energy: -87.250 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1243.398243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.398243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.798243 (E_RNA) where: Base-Base interactions energy: -750.956 where: short stacking energy: -302.929 Base-Backbone interact. energy: 0.610 local terms energy: -291.451473 where: bonds (distance) C4'-P energy: -48.289 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -65.586 flat angles P-C4'-P energy: -47.175 tors. eta vs tors. theta energy: -79.977 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1221.381392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.381392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.981392 (E_RNA) where: Base-Base interactions energy: -704.596 where: short stacking energy: -294.539 Base-Backbone interact. energy: -3.171 local terms energy: -319.214308 where: bonds (distance) C4'-P energy: -53.957 bonds (distance) P-C4' energy: -56.854 flat angles C4'-P-C4' energy: -68.227 flat angles P-C4'-P energy: -50.361 tors. eta vs tors. theta energy: -89.815 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1160.987301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.987301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.787301 (E_RNA) where: Base-Base interactions energy: -669.182 where: short stacking energy: -263.673 Base-Backbone interact. energy: 0.356 local terms energy: -295.961557 where: bonds (distance) C4'-P energy: -55.679 bonds (distance) P-C4' energy: -57.009 flat angles C4'-P-C4' energy: -70.891 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -73.950 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1133.037801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.037801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.237801 (E_RNA) where: Base-Base interactions energy: -685.798 where: short stacking energy: -272.253 Base-Backbone interact. energy: -0.380 local terms energy: -256.060322 where: bonds (distance) C4'-P energy: -53.390 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -62.136 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -64.943 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1065.409525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.409525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.609525 (E_RNA) where: Base-Base interactions energy: -602.711 where: short stacking energy: -239.741 Base-Backbone interact. energy: 0.572 local terms energy: -263.469968 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -57.026 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -60.163 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1033.423105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.423105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.023105 (E_RNA) where: Base-Base interactions energy: -578.090 where: short stacking energy: -235.531 Base-Backbone interact. energy: -0.792 local terms energy: -260.141582 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -66.007 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -62.834 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -921.546372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.546372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.146372 (E_RNA) where: Base-Base interactions energy: -524.675 where: short stacking energy: -204.656 Base-Backbone interact. energy: 1.015 local terms energy: -221.486586 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1322.148458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.148458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.348458 (E_RNA) where: Base-Base interactions energy: -769.811 where: short stacking energy: -304.171 Base-Backbone interact. energy: 0.094 local terms energy: -352.631198 where: bonds (distance) C4'-P energy: -65.736 bonds (distance) P-C4' energy: -67.676 flat angles C4'-P-C4' energy: -71.634 flat angles P-C4'-P energy: -53.217 tors. eta vs tors. theta energy: -94.368 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1260.857848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.857848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.857848 (E_RNA) where: Base-Base interactions energy: -735.766 where: short stacking energy: -300.362 Base-Backbone interact. energy: -1.607 local terms energy: -325.484333 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -68.386 flat angles C4'-P-C4' energy: -68.786 flat angles P-C4'-P energy: -44.435 tors. eta vs tors. theta energy: -90.302 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1268.701425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.701425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.101425 (E_RNA) where: Base-Base interactions energy: -749.003 where: short stacking energy: -315.920 Base-Backbone interact. energy: -3.664 local terms energy: -314.435256 where: bonds (distance) C4'-P energy: -56.853 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -69.633 flat angles P-C4'-P energy: -42.020 tors. eta vs tors. theta energy: -93.157 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1236.725667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.725667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.125667 (E_RNA) where: Base-Base interactions energy: -742.885 where: short stacking energy: -305.401 Base-Backbone interact. energy: -0.745 local terms energy: -300.495513 where: bonds (distance) C4'-P energy: -58.428 bonds (distance) P-C4' energy: -54.136 flat angles C4'-P-C4' energy: -60.529 flat angles P-C4'-P energy: -40.667 tors. eta vs tors. theta energy: -86.736 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1240.563969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.563969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.363969 (E_RNA) where: Base-Base interactions energy: -728.103 where: short stacking energy: -305.993 Base-Backbone interact. energy: -1.995 local terms energy: -314.265818 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -53.201 flat angles C4'-P-C4' energy: -70.378 flat angles P-C4'-P energy: -50.110 tors. eta vs tors. theta energy: -90.792 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1176.443104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.443104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.243104 (E_RNA) where: Base-Base interactions energy: -690.452 where: short stacking energy: -280.491 Base-Backbone interact. energy: -1.896 local terms energy: -287.895303 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -60.262 flat angles C4'-P-C4' energy: -58.690 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -78.510 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1101.389530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.389530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.789530 (E_RNA) where: Base-Base interactions energy: -655.271 where: short stacking energy: -269.362 Base-Backbone interact. energy: 1.332 local terms energy: -254.850604 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -57.108 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -74.980 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1062.135260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.135260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.935260 (E_RNA) where: Base-Base interactions energy: -595.200 where: short stacking energy: -242.501 Base-Backbone interact. energy: -0.834 local terms energy: -269.901350 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -56.852 flat angles P-C4'-P energy: -42.693 tors. eta vs tors. theta energy: -70.043 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1027.841312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.841312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.041312 (E_RNA) where: Base-Base interactions energy: -579.932 where: short stacking energy: -233.638 Base-Backbone interact. energy: -0.297 local terms energy: -247.811799 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -57.847 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -61.740 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -921.823821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.823821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.823821 (E_RNA) where: Base-Base interactions energy: -524.236 where: short stacking energy: -201.957 Base-Backbone interact. energy: -1.406 local terms energy: -216.181175 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -62.583 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1309.077186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.077186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.277186 (E_RNA) where: Base-Base interactions energy: -783.215 where: short stacking energy: -310.322 Base-Backbone interact. energy: 0.910 local terms energy: -326.972568 where: bonds (distance) C4'-P energy: -63.217 bonds (distance) P-C4' energy: -56.328 flat angles C4'-P-C4' energy: -68.848 flat angles P-C4'-P energy: -49.197 tors. eta vs tors. theta energy: -89.382 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1283.838867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.838867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.838867 (E_RNA) where: Base-Base interactions energy: -766.282 where: short stacking energy: -310.814 Base-Backbone interact. energy: 4.824 local terms energy: -324.380729 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -60.512 flat angles C4'-P-C4' energy: -65.821 flat angles P-C4'-P energy: -58.200 tors. eta vs tors. theta energy: -86.631 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1259.930764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.930764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.130765 (E_RNA) where: Base-Base interactions energy: -773.312 where: short stacking energy: -303.818 Base-Backbone interact. energy: -1.321 local terms energy: -294.497930 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -70.551 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -91.724 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1234.306675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.306675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.506675 (E_RNA) where: Base-Base interactions energy: -713.570 where: short stacking energy: -303.774 Base-Backbone interact. energy: -1.847 local terms energy: -319.090533 where: bonds (distance) C4'-P energy: -63.610 bonds (distance) P-C4' energy: -57.098 flat angles C4'-P-C4' energy: -61.505 flat angles P-C4'-P energy: -45.067 tors. eta vs tors. theta energy: -91.812 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1232.169005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.169005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.369005 (E_RNA) where: Base-Base interactions energy: -728.320 where: short stacking energy: -294.597 Base-Backbone interact. energy: 4.767 local terms energy: -308.815449 where: bonds (distance) C4'-P energy: -54.477 bonds (distance) P-C4' energy: -57.464 flat angles C4'-P-C4' energy: -61.980 flat angles P-C4'-P energy: -43.460 tors. eta vs tors. theta energy: -91.434 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1146.366947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.366947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.966947 (E_RNA) where: Base-Base interactions energy: -675.664 where: short stacking energy: -272.910 Base-Backbone interact. energy: -0.782 local terms energy: -275.521453 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -56.220 flat angles C4'-P-C4' energy: -61.946 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -74.059 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1169.915811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.915811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.715811 (E_RNA) where: Base-Base interactions energy: -694.429 where: short stacking energy: -278.999 Base-Backbone interact. energy: 0.792 local terms energy: -280.078336 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -53.653 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -77.902 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1071.741204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.741204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.541204 (E_RNA) where: Base-Base interactions energy: -626.962 where: short stacking energy: -271.720 Base-Backbone interact. energy: -1.405 local terms energy: -247.174081 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -59.371 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -68.661 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1002.195392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.195392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.995392 (E_RNA) where: Base-Base interactions energy: -561.500 where: short stacking energy: -216.592 Base-Backbone interact. energy: -1.175 local terms energy: -243.320506 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -58.993 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -906.049746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.049746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.849746 (E_RNA) where: Base-Base interactions energy: -498.814 where: short stacking energy: -202.299 Base-Backbone interact. energy: -0.321 local terms energy: -237.714601 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -57.123 flat angles C4'-P-C4' energy: -55.706 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1313.016263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.016263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.216263 (E_RNA) where: Base-Base interactions energy: -790.217 where: short stacking energy: -311.575 Base-Backbone interact. energy: 0.947 local terms energy: -332.945595 where: bonds (distance) C4'-P energy: -60.267 bonds (distance) P-C4' energy: -61.271 flat angles C4'-P-C4' energy: -66.865 flat angles P-C4'-P energy: -52.438 tors. eta vs tors. theta energy: -92.104 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1280.816104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.816104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.016104 (E_RNA) where: Base-Base interactions energy: -773.430 where: short stacking energy: -275.530 Base-Backbone interact. energy: -2.336 local terms energy: -305.249412 where: bonds (distance) C4'-P energy: -56.378 bonds (distance) P-C4' energy: -61.786 flat angles C4'-P-C4' energy: -70.087 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -80.793 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1248.238799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.238799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.038799 (E_RNA) where: Base-Base interactions energy: -746.179 where: short stacking energy: -300.530 Base-Backbone interact. energy: 0.318 local terms energy: -306.177297 where: bonds (distance) C4'-P energy: -59.108 bonds (distance) P-C4' energy: -60.109 flat angles C4'-P-C4' energy: -62.417 flat angles P-C4'-P energy: -44.277 tors. eta vs tors. theta energy: -80.266 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1227.515576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.515576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.915576 (E_RNA) where: Base-Base interactions energy: -725.833 where: short stacking energy: -303.710 Base-Backbone interact. energy: 1.962 local terms energy: -302.044352 where: bonds (distance) C4'-P energy: -59.451 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -45.434 tors. eta vs tors. theta energy: -88.052 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1175.929566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.929566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.929566 (E_RNA) where: Base-Base interactions energy: -675.688 where: short stacking energy: -283.002 Base-Backbone interact. energy: 1.266 local terms energy: -303.507514 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -53.029 flat angles C4'-P-C4' energy: -71.642 flat angles P-C4'-P energy: -46.817 tors. eta vs tors. theta energy: -80.507 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1169.563452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.563452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.563452 (E_RNA) where: Base-Base interactions energy: -695.316 where: short stacking energy: -285.547 Base-Backbone interact. energy: 0.588 local terms energy: -276.835389 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -61.623 flat angles P-C4'-P energy: -43.991 tors. eta vs tors. theta energy: -83.886 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1156.458976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.458976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.458976 (E_RNA) where: Base-Base interactions energy: -683.761 where: short stacking energy: -260.801 Base-Backbone interact. energy: -1.317 local terms energy: -273.380864 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -58.472 flat angles P-C4'-P energy: -47.751 tors. eta vs tors. theta energy: -70.744 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1046.832096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.832096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.832096 (E_RNA) where: Base-Base interactions energy: -599.680 where: short stacking energy: -244.423 Base-Backbone interact. energy: 1.114 local terms energy: -250.266924 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -54.593 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -67.609 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1050.489831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.489831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.889831 (E_RNA) where: Base-Base interactions energy: -604.306 where: short stacking energy: -235.255 Base-Backbone interact. energy: 0.236 local terms energy: -253.819796 where: bonds (distance) C4'-P energy: -55.978 bonds (distance) P-C4' energy: -55.418 flat angles C4'-P-C4' energy: -55.238 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -60.714 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -908.311641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.311641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.111641 (E_RNA) where: Base-Base interactions energy: -499.253 where: short stacking energy: -207.629 Base-Backbone interact. energy: -1.338 local terms energy: -229.519908 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -60.222 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1309.509378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.509378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.909378 (E_RNA) where: Base-Base interactions energy: -778.056 where: short stacking energy: -313.950 Base-Backbone interact. energy: -1.785 local terms energy: -328.068050 where: bonds (distance) C4'-P energy: -54.418 bonds (distance) P-C4' energy: -62.243 flat angles C4'-P-C4' energy: -69.229 flat angles P-C4'-P energy: -54.382 tors. eta vs tors. theta energy: -87.796 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1318.566895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.566895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.766895 (E_RNA) where: Base-Base interactions energy: -796.142 where: short stacking energy: -317.604 Base-Backbone interact. energy: -0.376 local terms energy: -322.249377 where: bonds (distance) C4'-P energy: -64.187 bonds (distance) P-C4' energy: -60.684 flat angles C4'-P-C4' energy: -61.911 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -99.373 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1281.597911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.597911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.597911 (E_RNA) where: Base-Base interactions energy: -755.589 where: short stacking energy: -306.594 Base-Backbone interact. energy: 1.506 local terms energy: -329.514448 where: bonds (distance) C4'-P energy: -56.612 bonds (distance) P-C4' energy: -66.274 flat angles C4'-P-C4' energy: -73.143 flat angles P-C4'-P energy: -42.729 tors. eta vs tors. theta energy: -90.757 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1228.688734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.688734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.688734 (E_RNA) where: Base-Base interactions energy: -729.650 where: short stacking energy: -299.723 Base-Backbone interact. energy: -0.773 local terms energy: -300.265117 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -65.403 flat angles P-C4'-P energy: -44.121 tors. eta vs tors. theta energy: -91.138 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1199.823356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.823356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.623356 (E_RNA) where: Base-Base interactions energy: -709.394 where: short stacking energy: -288.261 Base-Backbone interact. energy: -0.790 local terms energy: -293.438746 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -67.324 flat angles P-C4'-P energy: -46.203 tors. eta vs tors. theta energy: -78.188 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1180.680270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.680270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.480270 (E_RNA) where: Base-Base interactions energy: -678.347 where: short stacking energy: -285.566 Base-Backbone interact. energy: -2.856 local terms energy: -303.277552 where: bonds (distance) C4'-P energy: -56.185 bonds (distance) P-C4' energy: -59.322 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -50.668 tors. eta vs tors. theta energy: -81.727 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1139.854592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.854592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.054592 (E_RNA) where: Base-Base interactions energy: -674.944 where: short stacking energy: -264.368 Base-Backbone interact. energy: -0.978 local terms energy: -264.132426 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -55.271 flat angles P-C4'-P energy: -42.574 tors. eta vs tors. theta energy: -71.517 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1091.750279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.750279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.950279 (E_RNA) where: Base-Base interactions energy: -621.204 where: short stacking energy: -252.850 Base-Backbone interact. energy: -1.171 local terms energy: -269.575486 where: bonds (distance) C4'-P energy: -55.763 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -61.846 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -70.821 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1037.226087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.226087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.426087 (E_RNA) where: Base-Base interactions energy: -589.684 where: short stacking energy: -234.501 Base-Backbone interact. energy: -1.226 local terms energy: -246.516238 where: bonds (distance) C4'-P energy: -56.459 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -890.492066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.492066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.492066 (E_RNA) where: Base-Base interactions energy: -501.751 where: short stacking energy: -210.420 Base-Backbone interact. energy: 1.921 local terms energy: -210.662014 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1300.089218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.089218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.089218 (E_RNA) where: Base-Base interactions energy: -783.492 where: short stacking energy: -301.008 Base-Backbone interact. energy: -1.444 local terms energy: -317.153881 where: bonds (distance) C4'-P energy: -59.355 bonds (distance) P-C4' energy: -58.629 flat angles C4'-P-C4' energy: -66.259 flat angles P-C4'-P energy: -47.714 tors. eta vs tors. theta energy: -85.197 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1306.749965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.749965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.149965 (E_RNA) where: Base-Base interactions energy: -785.151 where: short stacking energy: -314.497 Base-Backbone interact. energy: 0.062 local terms energy: -320.060692 where: bonds (distance) C4'-P energy: -60.689 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -63.074 flat angles P-C4'-P energy: -50.615 tors. eta vs tors. theta energy: -89.881 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1285.832172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.832172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.432172 (E_RNA) where: Base-Base interactions energy: -764.563 where: short stacking energy: -314.554 Base-Backbone interact. energy: -2.486 local terms energy: -324.383199 where: bonds (distance) C4'-P energy: -54.812 bonds (distance) P-C4' energy: -57.706 flat angles C4'-P-C4' energy: -67.414 flat angles P-C4'-P energy: -49.376 tors. eta vs tors. theta energy: -95.076 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1237.727344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.727344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.727344 (E_RNA) where: Base-Base interactions energy: -719.432 where: short stacking energy: -299.035 Base-Backbone interact. energy: -1.336 local terms energy: -318.960006 where: bonds (distance) C4'-P energy: -59.571 bonds (distance) P-C4' energy: -54.622 flat angles C4'-P-C4' energy: -68.662 flat angles P-C4'-P energy: -51.757 tors. eta vs tors. theta energy: -84.348 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1198.152569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.152569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.352569 (E_RNA) where: Base-Base interactions energy: -713.106 where: short stacking energy: -281.616 Base-Backbone interact. energy: -3.391 local terms energy: -281.855679 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -59.581 flat angles C4'-P-C4' energy: -61.279 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -86.535 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1201.125904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.125904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.925904 (E_RNA) where: Base-Base interactions energy: -706.891 where: short stacking energy: -285.906 Base-Backbone interact. energy: -2.642 local terms energy: -295.392909 where: bonds (distance) C4'-P energy: -54.167 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -63.517 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -85.591 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1155.511896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.511896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.711896 (E_RNA) where: Base-Base interactions energy: -682.277 where: short stacking energy: -271.178 Base-Backbone interact. energy: 6.006 local terms energy: -279.440891 where: bonds (distance) C4'-P energy: -50.934 bonds (distance) P-C4' energy: -57.766 flat angles C4'-P-C4' energy: -57.021 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -76.214 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1014.060319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.060319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.860319 (E_RNA) where: Base-Base interactions energy: -561.825 where: short stacking energy: -218.908 Base-Backbone interact. energy: -1.421 local terms energy: -254.614176 where: bonds (distance) C4'-P energy: -58.874 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -57.617 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -58.826 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1046.123338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.123338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.123338 (E_RNA) where: Base-Base interactions energy: -588.427 where: short stacking energy: -239.284 Base-Backbone interact. energy: -0.051 local terms energy: -259.644984 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -55.181 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -56.108 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -956.643971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.643971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.043971 (E_RNA) where: Base-Base interactions energy: -540.938 where: short stacking energy: -205.492 Base-Backbone interact. energy: -2.783 local terms energy: -220.323433 where: bonds (distance) C4'-P energy: -54.540 bonds (distance) P-C4' energy: -56.424 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1298.560154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.560154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.760154 (E_RNA) where: Base-Base interactions energy: -779.091 where: short stacking energy: -300.223 Base-Backbone interact. energy: -1.835 local terms energy: -317.833263 where: bonds (distance) C4'-P energy: -59.394 bonds (distance) P-C4' energy: -62.472 flat angles C4'-P-C4' energy: -64.615 flat angles P-C4'-P energy: -52.490 tors. eta vs tors. theta energy: -78.862 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1299.969552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.969552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.369552 (E_RNA) where: Base-Base interactions energy: -785.432 where: short stacking energy: -308.601 Base-Backbone interact. energy: 3.243 local terms energy: -316.180298 where: bonds (distance) C4'-P energy: -51.808 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -67.564 flat angles P-C4'-P energy: -54.269 tors. eta vs tors. theta energy: -88.271 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1269.416723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.416723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.216723 (E_RNA) where: Base-Base interactions energy: -758.259 where: short stacking energy: -316.594 Base-Backbone interact. energy: -0.801 local terms energy: -314.157446 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -69.284 flat angles P-C4'-P energy: -51.849 tors. eta vs tors. theta energy: -88.875 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1251.963651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.963651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.163651 (E_RNA) where: Base-Base interactions energy: -729.932 where: short stacking energy: -306.670 Base-Backbone interact. energy: -0.191 local terms energy: -322.039685 where: bonds (distance) C4'-P energy: -61.188 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -73.252 flat angles P-C4'-P energy: -49.567 tors. eta vs tors. theta energy: -86.708 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1191.903881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.903881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.903881 (E_RNA) where: Base-Base interactions energy: -696.176 where: short stacking energy: -276.633 Base-Backbone interact. energy: -0.381 local terms energy: -297.347182 where: bonds (distance) C4'-P energy: -52.042 bonds (distance) P-C4' energy: -57.174 flat angles C4'-P-C4' energy: -68.934 flat angles P-C4'-P energy: -42.210 tors. eta vs tors. theta energy: -76.987 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1144.340714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.340714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.940714 (E_RNA) where: Base-Base interactions energy: -676.892 where: short stacking energy: -259.944 Base-Backbone interact. energy: 0.679 local terms energy: -273.728188 where: bonds (distance) C4'-P energy: -49.604 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -59.217 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -81.265 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1087.831583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.831583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.831583 (E_RNA) where: Base-Base interactions energy: -622.733 where: short stacking energy: -257.577 Base-Backbone interact. energy: -1.224 local terms energy: -265.874090 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -56.892 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -78.320 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1074.810703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.810703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.810703 (E_RNA) where: Base-Base interactions energy: -606.040 where: short stacking energy: -245.141 Base-Backbone interact. energy: 0.165 local terms energy: -270.935677 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -67.765 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -65.068 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1043.776540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.776540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.576540 (E_RNA) where: Base-Base interactions energy: -590.025 where: short stacking energy: -219.409 Base-Backbone interact. energy: -0.497 local terms energy: -257.054256 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -50.106 flat angles C4'-P-C4' energy: -56.923 flat angles P-C4'-P energy: -45.080 tors. eta vs tors. theta energy: -55.252 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -992.750494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.750494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.750494 (E_RNA) where: Base-Base interactions energy: -556.158 where: short stacking energy: -223.808 Base-Backbone interact. energy: 2.463 local terms energy: -241.055183 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -56.976 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -57.274 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1289.483217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.483217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.083217 (E_RNA) where: Base-Base interactions energy: -772.418 where: short stacking energy: -311.009 Base-Backbone interact. energy: -3.905 local terms energy: -318.760862 where: bonds (distance) C4'-P energy: -57.020 bonds (distance) P-C4' energy: -67.734 flat angles C4'-P-C4' energy: -70.493 flat angles P-C4'-P energy: -42.723 tors. eta vs tors. theta energy: -80.790 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1307.310091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.310091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.910091 (E_RNA) where: Base-Base interactions energy: -788.389 where: short stacking energy: -313.994 Base-Backbone interact. energy: -1.886 local terms energy: -322.635911 where: bonds (distance) C4'-P energy: -56.242 bonds (distance) P-C4' energy: -65.343 flat angles C4'-P-C4' energy: -71.208 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -94.304 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1274.094063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.094063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.694063 (E_RNA) where: Base-Base interactions energy: -756.425 where: short stacking energy: -320.144 Base-Backbone interact. energy: -1.398 local terms energy: -321.871144 where: bonds (distance) C4'-P energy: -57.855 bonds (distance) P-C4' energy: -61.312 flat angles C4'-P-C4' energy: -70.177 flat angles P-C4'-P energy: -40.601 tors. eta vs tors. theta energy: -91.926 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1220.997954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.997954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.397954 (E_RNA) where: Base-Base interactions energy: -717.744 where: short stacking energy: -288.209 Base-Backbone interact. energy: -2.124 local terms energy: -308.530021 where: bonds (distance) C4'-P energy: -57.234 bonds (distance) P-C4' energy: -63.401 flat angles C4'-P-C4' energy: -64.402 flat angles P-C4'-P energy: -41.485 tors. eta vs tors. theta energy: -82.009 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1191.820536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.820536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.820536 (E_RNA) where: Base-Base interactions energy: -697.383 where: short stacking energy: -279.071 Base-Backbone interact. energy: -0.272 local terms energy: -296.164964 where: bonds (distance) C4'-P energy: -47.277 bonds (distance) P-C4' energy: -57.160 flat angles C4'-P-C4' energy: -68.437 flat angles P-C4'-P energy: -46.388 tors. eta vs tors. theta energy: -76.903 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1139.780981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.780981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.980981 (E_RNA) where: Base-Base interactions energy: -650.029 where: short stacking energy: -259.021 Base-Backbone interact. energy: -1.678 local terms energy: -288.273484 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -54.546 flat angles C4'-P-C4' energy: -63.485 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -82.793 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1094.584066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.584066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.584066 (E_RNA) where: Base-Base interactions energy: -625.416 where: short stacking energy: -247.061 Base-Backbone interact. energy: 0.600 local terms energy: -271.768703 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -64.922 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -77.265 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1056.056490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.056490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.856490 (E_RNA) where: Base-Base interactions energy: -618.411 where: short stacking energy: -242.794 Base-Backbone interact. energy: 8.424 local terms energy: -249.869351 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -62.832 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -57.319 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1003.536381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.536381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.136381 (E_RNA) where: Base-Base interactions energy: -580.571 where: short stacking energy: -230.604 Base-Backbone interact. energy: -1.256 local terms energy: -227.309645 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -55.739 flat angles P-C4'-P energy: -40.883 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -989.287011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.287011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.887011 (E_RNA) where: Base-Base interactions energy: -544.955 where: short stacking energy: -214.615 Base-Backbone interact. energy: 0.340 local terms energy: -250.272701 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -56.854 flat angles C4'-P-C4' energy: -57.128 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -52.512 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1333.554427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.554427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.954427 (E_RNA) where: Base-Base interactions energy: -804.376 where: short stacking energy: -305.999 Base-Backbone interact. energy: -1.894 local terms energy: -325.684986 where: bonds (distance) C4'-P energy: -64.948 bonds (distance) P-C4' energy: -62.099 flat angles C4'-P-C4' energy: -62.743 flat angles P-C4'-P energy: -49.039 tors. eta vs tors. theta energy: -86.855 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1263.953396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.953396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.353396 (E_RNA) where: Base-Base interactions energy: -760.229 where: short stacking energy: -299.174 Base-Backbone interact. energy: -1.109 local terms energy: -310.015172 where: bonds (distance) C4'-P energy: -60.449 bonds (distance) P-C4' energy: -59.053 flat angles C4'-P-C4' energy: -61.331 flat angles P-C4'-P energy: -45.204 tors. eta vs tors. theta energy: -83.978 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1270.124168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.124168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.924168 (E_RNA) where: Base-Base interactions energy: -758.502 where: short stacking energy: -318.201 Base-Backbone interact. energy: -1.559 local terms energy: -313.863356 where: bonds (distance) C4'-P energy: -53.946 bonds (distance) P-C4' energy: -54.043 flat angles C4'-P-C4' energy: -66.714 flat angles P-C4'-P energy: -45.256 tors. eta vs tors. theta energy: -93.905 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1215.847135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.847135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.647135 (E_RNA) where: Base-Base interactions energy: -732.243 where: short stacking energy: -299.097 Base-Backbone interact. energy: -1.025 local terms energy: -286.379587 where: bonds (distance) C4'-P energy: -53.798 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -56.364 flat angles P-C4'-P energy: -49.854 tors. eta vs tors. theta energy: -78.391 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1192.128318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.128318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.728318 (E_RNA) where: Base-Base interactions energy: -710.039 where: short stacking energy: -291.217 Base-Backbone interact. energy: -1.511 local terms energy: -286.177941 where: bonds (distance) C4'-P energy: -58.039 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -61.538 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -81.452 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1165.269345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.269345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.269345 (E_RNA) where: Base-Base interactions energy: -684.131 where: short stacking energy: -266.950 Base-Backbone interact. energy: -0.985 local terms energy: -291.153226 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -55.858 flat angles C4'-P-C4' energy: -69.178 flat angles P-C4'-P energy: -40.460 tors. eta vs tors. theta energy: -77.533 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1119.283856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.283856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.683856 (E_RNA) where: Base-Base interactions energy: -669.111 where: short stacking energy: -263.714 Base-Backbone interact. energy: -3.293 local terms energy: -245.279907 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -73.795 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1062.763661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.763661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.763661 (E_RNA) where: Base-Base interactions energy: -611.102 where: short stacking energy: -244.395 Base-Backbone interact. energy: 6.658 local terms energy: -260.319967 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -54.832 flat angles C4'-P-C4' energy: -61.701 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -64.455 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1019.781662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.781662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.581662 (E_RNA) where: Base-Base interactions energy: -566.284 where: short stacking energy: -225.440 Base-Backbone interact. energy: -2.616 local terms energy: -254.681584 where: bonds (distance) C4'-P energy: -56.346 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -60.288 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -56.775 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -959.842104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.842104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.842104 (E_RNA) where: Base-Base interactions energy: -550.680 where: short stacking energy: -209.715 Base-Backbone interact. energy: 0.120 local terms energy: -220.281986 where: bonds (distance) C4'-P energy: -51.294 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1315.269987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.269987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.469987 (E_RNA) where: Base-Base interactions energy: -775.473 where: short stacking energy: -302.451 Base-Backbone interact. energy: -3.673 local terms energy: -336.324127 where: bonds (distance) C4'-P energy: -67.306 bonds (distance) P-C4' energy: -64.681 flat angles C4'-P-C4' energy: -71.554 flat angles P-C4'-P energy: -41.033 tors. eta vs tors. theta energy: -91.750 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1301.478591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.478591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.678591 (E_RNA) where: Base-Base interactions energy: -772.793 where: short stacking energy: -313.689 Base-Backbone interact. energy: -0.939 local terms energy: -327.946319 where: bonds (distance) C4'-P energy: -49.616 bonds (distance) P-C4' energy: -56.100 flat angles C4'-P-C4' energy: -77.210 flat angles P-C4'-P energy: -53.147 tors. eta vs tors. theta energy: -91.874 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1269.267463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.267463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.667463 (E_RNA) where: Base-Base interactions energy: -768.816 where: short stacking energy: -291.834 Base-Backbone interact. energy: -1.758 local terms energy: -306.092851 where: bonds (distance) C4'-P energy: -53.002 bonds (distance) P-C4' energy: -57.220 flat angles C4'-P-C4' energy: -65.017 flat angles P-C4'-P energy: -49.592 tors. eta vs tors. theta energy: -81.263 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1227.187884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.187884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.187884 (E_RNA) where: Base-Base interactions energy: -715.400 where: short stacking energy: -299.987 Base-Backbone interact. energy: -0.891 local terms energy: -312.896750 where: bonds (distance) C4'-P energy: -55.084 bonds (distance) P-C4' energy: -59.767 flat angles C4'-P-C4' energy: -66.602 flat angles P-C4'-P energy: -48.031 tors. eta vs tors. theta energy: -83.412 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1189.431211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.431211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.831211 (E_RNA) where: Base-Base interactions energy: -708.488 where: short stacking energy: -294.609 Base-Backbone interact. energy: 0.153 local terms energy: -279.496981 where: bonds (distance) C4'-P energy: -60.179 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -66.856 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -74.786 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1135.691321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.691321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.891321 (E_RNA) where: Base-Base interactions energy: -674.695 where: short stacking energy: -287.192 Base-Backbone interact. energy: -2.143 local terms energy: -259.053368 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -66.275 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -72.298 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1128.388063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.388063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.988063 (E_RNA) where: Base-Base interactions energy: -643.593 where: short stacking energy: -258.654 Base-Backbone interact. energy: -1.372 local terms energy: -289.022908 where: bonds (distance) C4'-P energy: -60.980 bonds (distance) P-C4' energy: -58.846 flat angles C4'-P-C4' energy: -59.605 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -70.973 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1057.475239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.475239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.675239 (E_RNA) where: Base-Base interactions energy: -608.599 where: short stacking energy: -244.377 Base-Backbone interact. energy: -1.961 local terms energy: -247.115142 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -74.176 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1021.774762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.774762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.574762 (E_RNA) where: Base-Base interactions energy: -600.531 where: short stacking energy: -220.669 Base-Backbone interact. energy: -0.668 local terms energy: -233.376446 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -54.681 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -997.201498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.201498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.201498 (E_RNA) where: Base-Base interactions energy: -563.738 where: short stacking energy: -212.658 Base-Backbone interact. energy: 3.870 local terms energy: -248.332944 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -51.738 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -45.700 tors. eta vs tors. theta energy: -53.721 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1327.083501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.083501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.883501 (E_RNA) where: Base-Base interactions energy: -800.719 where: short stacking energy: -321.951 Base-Backbone interact. energy: -2.101 local terms energy: -328.062771 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -71.384 flat angles C4'-P-C4' energy: -69.722 flat angles P-C4'-P energy: -44.206 tors. eta vs tors. theta energy: -88.797 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1310.821024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.821024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.821024 (E_RNA) where: Base-Base interactions energy: -776.668 where: short stacking energy: -316.628 Base-Backbone interact. energy: -1.031 local terms energy: -335.122350 where: bonds (distance) C4'-P energy: -59.108 bonds (distance) P-C4' energy: -66.783 flat angles C4'-P-C4' energy: -72.421 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -97.110 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1261.379968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.379968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.179968 (E_RNA) where: Base-Base interactions energy: -774.882 where: short stacking energy: -283.215 Base-Backbone interact. energy: 0.185 local terms energy: -290.482462 where: bonds (distance) C4'-P energy: -55.826 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -59.808 flat angles P-C4'-P energy: -44.536 tors. eta vs tors. theta energy: -78.979 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1259.145984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.145984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.545984 (E_RNA) where: Base-Base interactions energy: -741.450 where: short stacking energy: -298.267 Base-Backbone interact. energy: -1.028 local terms energy: -315.068582 where: bonds (distance) C4'-P energy: -53.594 bonds (distance) P-C4' energy: -57.382 flat angles C4'-P-C4' energy: -66.617 flat angles P-C4'-P energy: -44.415 tors. eta vs tors. theta energy: -93.061 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1187.459948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.459948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.259948 (E_RNA) where: Base-Base interactions energy: -705.669 where: short stacking energy: -278.126 Base-Backbone interact. energy: 0.426 local terms energy: -286.017098 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -57.675 flat angles C4'-P-C4' energy: -66.002 flat angles P-C4'-P energy: -40.478 tors. eta vs tors. theta energy: -76.534 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1122.004737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.004737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.204737 (E_RNA) where: Base-Base interactions energy: -643.762 where: short stacking energy: -257.576 Base-Backbone interact. energy: -0.866 local terms energy: -277.576038 where: bonds (distance) C4'-P energy: -60.754 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -58.756 flat angles P-C4'-P energy: -39.340 tors. eta vs tors. theta energy: -67.267 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1124.473430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.473430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.473430 (E_RNA) where: Base-Base interactions energy: -644.993 where: short stacking energy: -256.926 Base-Backbone interact. energy: -2.360 local terms energy: -279.120674 where: bonds (distance) C4'-P energy: -49.370 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -66.828 flat angles P-C4'-P energy: -44.393 tors. eta vs tors. theta energy: -74.114 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1095.332863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.332863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.132863 (E_RNA) where: Base-Base interactions energy: -620.035 where: short stacking energy: -254.013 Base-Backbone interact. energy: -1.267 local terms energy: -277.830973 where: bonds (distance) C4'-P energy: -48.961 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -44.125 tors. eta vs tors. theta energy: -74.652 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -993.926426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.926426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.926426 (E_RNA) where: Base-Base interactions energy: -566.265 where: short stacking energy: -213.516 Base-Backbone interact. energy: -0.930 local terms energy: -228.731688 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -40.610 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1029.526840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.526840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.926840 (E_RNA) where: Base-Base interactions energy: -597.615 where: short stacking energy: -238.038 Base-Backbone interact. energy: -0.929 local terms energy: -238.382808 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -46.387 tors. eta vs tors. theta energy: -58.610 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1325.848082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.848082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.448082 (E_RNA) where: Base-Base interactions energy: -807.018 where: short stacking energy: -323.957 Base-Backbone interact. energy: -1.497 local terms energy: -322.932610 where: bonds (distance) C4'-P energy: -63.074 bonds (distance) P-C4' energy: -64.203 flat angles C4'-P-C4' energy: -59.169 flat angles P-C4'-P energy: -54.115 tors. eta vs tors. theta energy: -82.371 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1276.975562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.975562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.175562 (E_RNA) where: Base-Base interactions energy: -759.017 where: short stacking energy: -306.355 Base-Backbone interact. energy: -1.045 local terms energy: -317.113396 where: bonds (distance) C4'-P energy: -59.984 bonds (distance) P-C4' energy: -61.684 flat angles C4'-P-C4' energy: -66.759 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -87.352 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1238.012668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.012668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.012668 (E_RNA) where: Base-Base interactions energy: -739.849 where: short stacking energy: -291.186 Base-Backbone interact. energy: -2.947 local terms energy: -297.216637 where: bonds (distance) C4'-P energy: -57.675 bonds (distance) P-C4' energy: -52.476 flat angles C4'-P-C4' energy: -60.030 flat angles P-C4'-P energy: -49.675 tors. eta vs tors. theta energy: -77.362 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1221.917539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.917539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.717539 (E_RNA) where: Base-Base interactions energy: -729.311 where: short stacking energy: -298.721 Base-Backbone interact. energy: -1.336 local terms energy: -295.070334 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -61.835 flat angles P-C4'-P energy: -43.004 tors. eta vs tors. theta energy: -86.438 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1166.500693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.500693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.900693 (E_RNA) where: Base-Base interactions energy: -678.095 where: short stacking energy: -291.495 Base-Backbone interact. energy: -0.596 local terms energy: -286.209553 where: bonds (distance) C4'-P energy: -52.568 bonds (distance) P-C4' energy: -54.912 flat angles C4'-P-C4' energy: -61.894 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -75.379 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1132.480362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.480362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.280362 (E_RNA) where: Base-Base interactions energy: -641.149 where: short stacking energy: -269.561 Base-Backbone interact. energy: -0.090 local terms energy: -295.041614 where: bonds (distance) C4'-P energy: -58.168 bonds (distance) P-C4' energy: -59.655 flat angles C4'-P-C4' energy: -62.460 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -76.694 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1121.881350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.881350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.081350 (E_RNA) where: Base-Base interactions energy: -663.774 where: short stacking energy: -257.912 Base-Backbone interact. energy: -0.694 local terms energy: -257.613555 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -56.823 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -69.637 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1075.435315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.435315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.635315 (E_RNA) where: Base-Base interactions energy: -619.265 where: short stacking energy: -251.529 Base-Backbone interact. energy: -0.322 local terms energy: -256.048181 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -52.148 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -45.089 tors. eta vs tors. theta energy: -65.490 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1020.414384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.414384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.214384 (E_RNA) where: Base-Base interactions energy: -582.823 where: short stacking energy: -234.019 Base-Backbone interact. energy: -3.085 local terms energy: -238.306470 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -51.136 flat angles C4'-P-C4' energy: -57.464 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -55.649 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1029.410615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.410615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.410615 (E_RNA) where: Base-Base interactions energy: -595.083 where: short stacking energy: -241.218 Base-Backbone interact. energy: -0.464 local terms energy: -244.863041 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -57.205 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -64.350 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1308.978703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.978703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.778703 (E_RNA) where: Base-Base interactions energy: -796.738 where: short stacking energy: -323.515 Base-Backbone interact. energy: -2.376 local terms energy: -313.665032 where: bonds (distance) C4'-P energy: -61.122 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -64.622 flat angles P-C4'-P energy: -45.662 tors. eta vs tors. theta energy: -92.512 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1290.493684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.493684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.493684 (E_RNA) where: Base-Base interactions energy: -776.703 where: short stacking energy: -312.443 Base-Backbone interact. energy: -1.495 local terms energy: -314.294794 where: bonds (distance) C4'-P energy: -55.580 bonds (distance) P-C4' energy: -57.926 flat angles C4'-P-C4' energy: -69.503 flat angles P-C4'-P energy: -43.633 tors. eta vs tors. theta energy: -87.654 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1252.961492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.961492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.361492 (E_RNA) where: Base-Base interactions energy: -756.375 where: short stacking energy: -323.905 Base-Backbone interact. energy: -1.811 local terms energy: -302.175227 where: bonds (distance) C4'-P energy: -61.786 bonds (distance) P-C4' energy: -60.301 flat angles C4'-P-C4' energy: -61.085 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -83.253 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1239.544542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.544542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.944542 (E_RNA) where: Base-Base interactions energy: -717.252 where: short stacking energy: -297.764 Base-Backbone interact. energy: -0.204 local terms energy: -320.489171 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -62.984 flat angles C4'-P-C4' energy: -72.172 flat angles P-C4'-P energy: -49.074 tors. eta vs tors. theta energy: -86.248 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1176.800231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.800231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.200231 (E_RNA) where: Base-Base interactions energy: -680.795 where: short stacking energy: -269.850 Base-Backbone interact. energy: -1.099 local terms energy: -293.306972 where: bonds (distance) C4'-P energy: -59.014 bonds (distance) P-C4' energy: -55.717 flat angles C4'-P-C4' energy: -62.025 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -76.814 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1109.400694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.400694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.400694 (E_RNA) where: Base-Base interactions energy: -622.851 where: short stacking energy: -263.488 Base-Backbone interact. energy: -2.550 local terms energy: -285.999983 where: bonds (distance) C4'-P energy: -52.272 bonds (distance) P-C4' energy: -64.970 flat angles C4'-P-C4' energy: -58.508 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -69.522 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1112.128670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.128670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.728670 (E_RNA) where: Base-Base interactions energy: -664.464 where: short stacking energy: -271.672 Base-Backbone interact. energy: -2.098 local terms energy: -251.166615 where: bonds (distance) C4'-P energy: -51.640 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -40.199 tors. eta vs tors. theta energy: -74.553 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1109.727816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.727816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.527816 (E_RNA) where: Base-Base interactions energy: -647.375 where: short stacking energy: -258.259 Base-Backbone interact. energy: -0.436 local terms energy: -274.716666 where: bonds (distance) C4'-P energy: -53.758 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -55.459 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -76.378 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1026.585522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.585522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.385522 (E_RNA) where: Base-Base interactions energy: -592.144 where: short stacking energy: -229.264 Base-Backbone interact. energy: 1.208 local terms energy: -239.449605 where: bonds (distance) C4'-P energy: -51.530 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -61.462 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1006.660920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.660920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.060920 (E_RNA) where: Base-Base interactions energy: -581.824 where: short stacking energy: -227.798 Base-Backbone interact. energy: -1.965 local terms energy: -230.271920 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -50.617 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -56.537 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1323.929374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.929374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.929374 (E_RNA) where: Base-Base interactions energy: -788.262 where: short stacking energy: -314.009 Base-Backbone interact. energy: -1.877 local terms energy: -335.790364 where: bonds (distance) C4'-P energy: -55.826 bonds (distance) P-C4' energy: -65.706 flat angles C4'-P-C4' energy: -66.164 flat angles P-C4'-P energy: -55.693 tors. eta vs tors. theta energy: -92.400 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1290.869664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.869664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.469664 (E_RNA) where: Base-Base interactions energy: -769.784 where: short stacking energy: -300.768 Base-Backbone interact. energy: -1.868 local terms energy: -324.817559 where: bonds (distance) C4'-P energy: -62.831 bonds (distance) P-C4' energy: -64.116 flat angles C4'-P-C4' energy: -67.748 flat angles P-C4'-P energy: -46.002 tors. eta vs tors. theta energy: -84.120 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1231.969828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.969828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.369828 (E_RNA) where: Base-Base interactions energy: -720.576 where: short stacking energy: -286.234 Base-Backbone interact. energy: -1.219 local terms energy: -317.574539 where: bonds (distance) C4'-P energy: -65.220 bonds (distance) P-C4' energy: -55.219 flat angles C4'-P-C4' energy: -66.649 flat angles P-C4'-P energy: -47.508 tors. eta vs tors. theta energy: -82.979 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1222.165262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.165262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.165262 (E_RNA) where: Base-Base interactions energy: -725.758 where: short stacking energy: -284.531 Base-Backbone interact. energy: -1.282 local terms energy: -297.125932 where: bonds (distance) C4'-P energy: -55.656 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -59.807 flat angles P-C4'-P energy: -49.437 tors. eta vs tors. theta energy: -82.405 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1201.724798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.724798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.524798 (E_RNA) where: Base-Base interactions energy: -694.157 where: short stacking energy: -292.443 Base-Backbone interact. energy: -1.316 local terms energy: -310.052017 where: bonds (distance) C4'-P energy: -56.121 bonds (distance) P-C4' energy: -64.580 flat angles C4'-P-C4' energy: -64.610 flat angles P-C4'-P energy: -42.837 tors. eta vs tors. theta energy: -81.903 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1197.669657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.669657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.669657 (E_RNA) where: Base-Base interactions energy: -715.807 where: short stacking energy: -291.015 Base-Backbone interact. energy: 0.080 local terms energy: -283.942117 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -56.179 flat angles C4'-P-C4' energy: -63.811 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -75.191 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1078.566367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.566367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.966367 (E_RNA) where: Base-Base interactions energy: -645.540 where: short stacking energy: -246.591 Base-Backbone interact. energy: -0.119 local terms energy: -240.307264 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -39.878 tors. eta vs tors. theta energy: -67.058 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1043.769093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.769093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.569093 (E_RNA) where: Base-Base interactions energy: -582.933 where: short stacking energy: -243.789 Base-Backbone interact. energy: 0.769 local terms energy: -274.405620 where: bonds (distance) C4'-P energy: -52.220 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -59.387 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -66.551 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1040.424446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.424446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.224446 (E_RNA) where: Base-Base interactions energy: -587.069 where: short stacking energy: -234.851 Base-Backbone interact. energy: 0.472 local terms energy: -257.627306 where: bonds (distance) C4'-P energy: -56.943 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -68.863 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1030.842946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.842946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.842946 (E_RNA) where: Base-Base interactions energy: -565.254 where: short stacking energy: -221.791 Base-Backbone interact. energy: -1.945 local terms energy: -265.643622 where: bonds (distance) C4'-P energy: -50.347 bonds (distance) P-C4' energy: -62.709 flat angles C4'-P-C4' energy: -57.149 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -59.020 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1324.827834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.827834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.027834 (E_RNA) where: Base-Base interactions energy: -794.223 where: short stacking energy: -329.086 Base-Backbone interact. energy: -1.625 local terms energy: -329.180048 where: bonds (distance) C4'-P energy: -59.069 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -72.824 flat angles P-C4'-P energy: -52.980 tors. eta vs tors. theta energy: -90.159 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1271.560570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.560570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.560570 (E_RNA) where: Base-Base interactions energy: -749.968 where: short stacking energy: -309.995 Base-Backbone interact. energy: 5.396 local terms energy: -328.988623 where: bonds (distance) C4'-P energy: -60.079 bonds (distance) P-C4' energy: -65.767 flat angles C4'-P-C4' energy: -66.869 flat angles P-C4'-P energy: -47.382 tors. eta vs tors. theta energy: -88.891 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1253.845979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.845979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.045979 (E_RNA) where: Base-Base interactions energy: -760.364 where: short stacking energy: -297.561 Base-Backbone interact. energy: -0.501 local terms energy: -293.181595 where: bonds (distance) C4'-P energy: -54.059 bonds (distance) P-C4' energy: -57.657 flat angles C4'-P-C4' energy: -63.614 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -80.116 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1235.904239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.904239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.104239 (E_RNA) where: Base-Base interactions energy: -741.806 where: short stacking energy: -306.149 Base-Backbone interact. energy: -0.587 local terms energy: -293.710922 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -56.726 flat angles C4'-P-C4' energy: -65.251 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -88.973 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1207.985579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.985579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.985579 (E_RNA) where: Base-Base interactions energy: -713.754 where: short stacking energy: -274.424 Base-Backbone interact. energy: -1.622 local terms energy: -294.609678 where: bonds (distance) C4'-P energy: -55.220 bonds (distance) P-C4' energy: -60.264 flat angles C4'-P-C4' energy: -60.517 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -79.467 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1145.591533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.591533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.791533 (E_RNA) where: Base-Base interactions energy: -654.779 where: short stacking energy: -256.325 Base-Backbone interact. energy: -0.892 local terms energy: -290.120716 where: bonds (distance) C4'-P energy: -53.123 bonds (distance) P-C4' energy: -51.757 flat angles C4'-P-C4' energy: -63.990 flat angles P-C4'-P energy: -45.262 tors. eta vs tors. theta energy: -75.989 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1070.876940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.876940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.076940 (E_RNA) where: Base-Base interactions energy: -607.065 where: short stacking energy: -237.014 Base-Backbone interact. energy: -3.292 local terms energy: -260.720686 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -56.183 flat angles C4'-P-C4' energy: -59.661 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -60.839 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1075.933890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.933890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.533890 (E_RNA) where: Base-Base interactions energy: -624.166 where: short stacking energy: -254.970 Base-Backbone interact. energy: -1.270 local terms energy: -256.097730 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -54.605 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -69.216 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1043.059636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.059636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.059636 (E_RNA) where: Base-Base interactions energy: -614.558 where: short stacking energy: -242.492 Base-Backbone interact. energy: -0.982 local terms energy: -229.519838 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -53.517 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1039.212548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.212548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.212548 (E_RNA) where: Base-Base interactions energy: -601.314 where: short stacking energy: -239.149 Base-Backbone interact. energy: 2.512 local terms energy: -242.410922 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -57.220 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -60.770 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1329.540239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.540239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.540239 (E_RNA) where: Base-Base interactions energy: -796.222 where: short stacking energy: -308.030 Base-Backbone interact. energy: -1.509 local terms energy: -342.809486 where: bonds (distance) C4'-P energy: -65.893 bonds (distance) P-C4' energy: -63.776 flat angles C4'-P-C4' energy: -71.509 flat angles P-C4'-P energy: -46.131 tors. eta vs tors. theta energy: -95.500 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1262.568794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.568794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.568794 (E_RNA) where: Base-Base interactions energy: -756.987 where: short stacking energy: -303.424 Base-Backbone interact. energy: -1.824 local terms energy: -305.757826 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -65.702 flat angles C4'-P-C4' energy: -65.121 flat angles P-C4'-P energy: -46.443 tors. eta vs tors. theta energy: -79.489 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1263.719711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.719711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.919711 (E_RNA) where: Base-Base interactions energy: -748.823 where: short stacking energy: -298.476 Base-Backbone interact. energy: -1.308 local terms energy: -313.788316 where: bonds (distance) C4'-P energy: -60.168 bonds (distance) P-C4' energy: -60.133 flat angles C4'-P-C4' energy: -67.093 flat angles P-C4'-P energy: -44.347 tors. eta vs tors. theta energy: -82.047 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1214.749568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.749568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.749568 (E_RNA) where: Base-Base interactions energy: -716.794 where: short stacking energy: -289.017 Base-Backbone interact. energy: -0.180 local terms energy: -299.775430 where: bonds (distance) C4'-P energy: -53.165 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -65.976 flat angles P-C4'-P energy: -49.503 tors. eta vs tors. theta energy: -83.255 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1214.224911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.224911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.224911 (E_RNA) where: Base-Base interactions energy: -714.467 where: short stacking energy: -282.088 Base-Backbone interact. energy: -1.411 local terms energy: -300.347489 where: bonds (distance) C4'-P energy: -52.339 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -63.432 flat angles P-C4'-P energy: -47.585 tors. eta vs tors. theta energy: -91.479 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1137.340295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.340295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.740295 (E_RNA) where: Base-Base interactions energy: -643.863 where: short stacking energy: -256.536 Base-Backbone interact. energy: 0.363 local terms energy: -292.240882 where: bonds (distance) C4'-P energy: -59.766 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -66.860 flat angles P-C4'-P energy: -43.363 tors. eta vs tors. theta energy: -74.053 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1099.315625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.315625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.515625 (E_RNA) where: Base-Base interactions energy: -637.761 where: short stacking energy: -261.834 Base-Backbone interact. energy: -1.151 local terms energy: -269.603658 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -62.870 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -69.527 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1082.019193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.019193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.819193 (E_RNA) where: Base-Base interactions energy: -613.953 where: short stacking energy: -250.744 Base-Backbone interact. energy: -1.517 local terms energy: -270.349778 where: bonds (distance) C4'-P energy: -57.491 bonds (distance) P-C4' energy: -49.849 flat angles C4'-P-C4' energy: -59.780 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -70.897 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1021.308233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.308233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.308233 (E_RNA) where: Base-Base interactions energy: -595.565 where: short stacking energy: -222.708 Base-Backbone interact. energy: -1.381 local terms energy: -226.361610 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -52.312 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -59.634 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -985.126168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.126168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.126168 (E_RNA) where: Base-Base interactions energy: -537.699 where: short stacking energy: -213.498 Base-Backbone interact. energy: -1.245 local terms energy: -248.182425 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -58.180 flat angles C4'-P-C4' energy: -58.029 flat angles P-C4'-P energy: -40.911 tors. eta vs tors. theta energy: -56.773 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1322.430700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.430700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.430700 (E_RNA) where: Base-Base interactions energy: -789.440 where: short stacking energy: -317.507 Base-Backbone interact. energy: 2.771 local terms energy: -337.761388 where: bonds (distance) C4'-P energy: -59.070 bonds (distance) P-C4' energy: -70.520 flat angles C4'-P-C4' energy: -71.936 flat angles P-C4'-P energy: -48.289 tors. eta vs tors. theta energy: -87.946 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1281.909021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.909021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.709021 (E_RNA) where: Base-Base interactions energy: -763.330 where: short stacking energy: -318.281 Base-Backbone interact. energy: 0.780 local terms energy: -323.158909 where: bonds (distance) C4'-P energy: -60.219 bonds (distance) P-C4' energy: -59.067 flat angles C4'-P-C4' energy: -62.314 flat angles P-C4'-P energy: -50.470 tors. eta vs tors. theta energy: -91.088 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1260.971175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.971175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.771175 (E_RNA) where: Base-Base interactions energy: -732.924 where: short stacking energy: -296.961 Base-Backbone interact. energy: -0.440 local terms energy: -331.406574 where: bonds (distance) C4'-P energy: -62.304 bonds (distance) P-C4' energy: -63.955 flat angles C4'-P-C4' energy: -70.448 flat angles P-C4'-P energy: -51.600 tors. eta vs tors. theta energy: -83.100 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1245.335928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.335928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.535928 (E_RNA) where: Base-Base interactions energy: -758.203 where: short stacking energy: -302.781 Base-Backbone interact. energy: -2.554 local terms energy: -293.779608 where: bonds (distance) C4'-P energy: -56.219 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -64.492 flat angles P-C4'-P energy: -46.346 tors. eta vs tors. theta energy: -78.363 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1222.834481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.834481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.034481 (E_RNA) where: Base-Base interactions energy: -720.876 where: short stacking energy: -283.060 Base-Backbone interact. energy: -0.834 local terms energy: -310.324301 where: bonds (distance) C4'-P energy: -59.092 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -62.044 flat angles P-C4'-P energy: -49.136 tors. eta vs tors. theta energy: -89.034 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1137.175658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.175658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.575658 (E_RNA) where: Base-Base interactions energy: -667.399 where: short stacking energy: -283.254 Base-Backbone interact. energy: -0.129 local terms energy: -268.047023 where: bonds (distance) C4'-P energy: -51.570 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -75.796 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1068.699865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.699865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.699865 (E_RNA) where: Base-Base interactions energy: -619.163 where: short stacking energy: -251.412 Base-Backbone interact. energy: 1.255 local terms energy: -261.791825 where: bonds (distance) C4'-P energy: -50.860 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -71.481 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1035.586413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.586413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.986413 (E_RNA) where: Base-Base interactions energy: -598.763 where: short stacking energy: -235.334 Base-Backbone interact. energy: -1.223 local terms energy: -243.001035 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -54.024 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -60.296 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1015.479944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.479944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.279944 (E_RNA) where: Base-Base interactions energy: -573.623 where: short stacking energy: -219.751 Base-Backbone interact. energy: 3.010 local terms energy: -248.667258 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -57.236 flat angles P-C4'-P energy: -41.922 tors. eta vs tors. theta energy: -58.901 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1003.703432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.703432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.303432 (E_RNA) where: Base-Base interactions energy: -577.849 where: short stacking energy: -229.595 Base-Backbone interact. energy: 7.000 local terms energy: -238.454572 where: bonds (distance) C4'-P energy: -50.485 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1320.252157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.252157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.052157 (E_RNA) where: Base-Base interactions energy: -782.387 where: short stacking energy: -317.154 Base-Backbone interact. energy: -2.091 local terms energy: -339.574009 where: bonds (distance) C4'-P energy: -54.836 bonds (distance) P-C4' energy: -68.466 flat angles C4'-P-C4' energy: -76.133 flat angles P-C4'-P energy: -45.469 tors. eta vs tors. theta energy: -94.671 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1285.108280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.108280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.108280 (E_RNA) where: Base-Base interactions energy: -756.296 where: short stacking energy: -291.010 Base-Backbone interact. energy: -2.654 local terms energy: -328.158482 where: bonds (distance) C4'-P energy: -67.695 bonds (distance) P-C4' energy: -65.025 flat angles C4'-P-C4' energy: -65.152 flat angles P-C4'-P energy: -44.493 tors. eta vs tors. theta energy: -85.794 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1256.186049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.186049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.586049 (E_RNA) where: Base-Base interactions energy: -740.967 where: short stacking energy: -315.058 Base-Backbone interact. energy: 0.070 local terms energy: -313.689314 where: bonds (distance) C4'-P energy: -60.534 bonds (distance) P-C4' energy: -55.095 flat angles C4'-P-C4' energy: -66.705 flat angles P-C4'-P energy: -41.462 tors. eta vs tors. theta energy: -89.893 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1255.037858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.037858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.037858 (E_RNA) where: Base-Base interactions energy: -743.929 where: short stacking energy: -300.467 Base-Backbone interact. energy: 0.920 local terms energy: -314.029164 where: bonds (distance) C4'-P energy: -64.545 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -69.801 flat angles P-C4'-P energy: -40.911 tors. eta vs tors. theta energy: -85.310 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1196.341560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.341560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.741560 (E_RNA) where: Base-Base interactions energy: -702.912 where: short stacking energy: -272.130 Base-Backbone interact. energy: -1.137 local terms energy: -290.692027 where: bonds (distance) C4'-P energy: -60.037 bonds (distance) P-C4' energy: -56.861 flat angles C4'-P-C4' energy: -65.148 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -82.330 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1105.269920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.269920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.069920 (E_RNA) where: Base-Base interactions energy: -639.247 where: short stacking energy: -262.244 Base-Backbone interact. energy: -0.385 local terms energy: -269.437248 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -69.367 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -74.523 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1112.413837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.413837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.613837 (E_RNA) where: Base-Base interactions energy: -626.184 where: short stacking energy: -252.383 Base-Backbone interact. energy: -0.711 local terms energy: -285.719332 where: bonds (distance) C4'-P energy: -54.119 bonds (distance) P-C4' energy: -61.506 flat angles C4'-P-C4' energy: -57.281 flat angles P-C4'-P energy: -43.229 tors. eta vs tors. theta energy: -69.583 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1022.258704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.258704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.058704 (E_RNA) where: Base-Base interactions energy: -581.357 where: short stacking energy: -245.664 Base-Backbone interact. energy: -1.653 local terms energy: -243.048423 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -69.192 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1014.831738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.831738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.831738 (E_RNA) where: Base-Base interactions energy: -573.874 where: short stacking energy: -217.011 Base-Backbone interact. energy: -1.991 local terms energy: -240.966487 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -56.171 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1001.949079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.949079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.149079 (E_RNA) where: Base-Base interactions energy: -573.683 where: short stacking energy: -235.317 Base-Backbone interact. energy: -1.562 local terms energy: -226.904786 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -57.170 flat angles P-C4'-P energy: -40.659 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1324.583884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.583884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.383884 (E_RNA) where: Base-Base interactions energy: -796.828 where: short stacking energy: -310.729 Base-Backbone interact. energy: -1.092 local terms energy: -330.463988 where: bonds (distance) C4'-P energy: -62.484 bonds (distance) P-C4' energy: -53.814 flat angles C4'-P-C4' energy: -70.941 flat angles P-C4'-P energy: -54.060 tors. eta vs tors. theta energy: -89.164 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1300.045523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.045523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.445523 (E_RNA) where: Base-Base interactions energy: -786.476 where: short stacking energy: -313.479 Base-Backbone interact. energy: -0.061 local terms energy: -320.907878 where: bonds (distance) C4'-P energy: -58.473 bonds (distance) P-C4' energy: -54.841 flat angles C4'-P-C4' energy: -67.801 flat angles P-C4'-P energy: -45.335 tors. eta vs tors. theta energy: -94.458 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1263.358593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.358593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.958593 (E_RNA) where: Base-Base interactions energy: -741.974 where: short stacking energy: -302.632 Base-Backbone interact. energy: -1.767 local terms energy: -325.218204 where: bonds (distance) C4'-P energy: -64.786 bonds (distance) P-C4' energy: -57.568 flat angles C4'-P-C4' energy: -71.090 flat angles P-C4'-P energy: -47.275 tors. eta vs tors. theta energy: -84.499 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1229.555897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.555897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.755897 (E_RNA) where: Base-Base interactions energy: -710.948 where: short stacking energy: -298.285 Base-Backbone interact. energy: 0.267 local terms energy: -319.074075 where: bonds (distance) C4'-P energy: -62.450 bonds (distance) P-C4' energy: -56.924 flat angles C4'-P-C4' energy: -70.004 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -88.424 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1197.340817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.340817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.540817 (E_RNA) where: Base-Base interactions energy: -706.225 where: short stacking energy: -282.107 Base-Backbone interact. energy: 2.458 local terms energy: -293.774304 where: bonds (distance) C4'-P energy: -61.780 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -95.825 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1135.742276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.742276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.942276 (E_RNA) where: Base-Base interactions energy: -642.603 where: short stacking energy: -272.730 Base-Backbone interact. energy: 0.508 local terms energy: -293.848104 where: bonds (distance) C4'-P energy: -55.136 bonds (distance) P-C4' energy: -53.573 flat angles C4'-P-C4' energy: -65.562 flat angles P-C4'-P energy: -43.444 tors. eta vs tors. theta energy: -76.133 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1072.473301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.473301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.873301 (E_RNA) where: Base-Base interactions energy: -623.270 where: short stacking energy: -261.417 Base-Backbone interact. energy: -0.628 local terms energy: -246.975480 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -65.247 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1067.985211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.985211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.385211 (E_RNA) where: Base-Base interactions energy: -629.181 where: short stacking energy: -256.885 Base-Backbone interact. energy: -1.146 local terms energy: -245.058834 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -56.543 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -67.284 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1003.276577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.276577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.876577 (E_RNA) where: Base-Base interactions energy: -586.797 where: short stacking energy: -237.684 Base-Backbone interact. energy: 0.601 local terms energy: -222.680795 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -60.645 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1018.017232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.017232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.817232 (E_RNA) where: Base-Base interactions energy: -552.183 where: short stacking energy: -226.974 Base-Backbone interact. energy: 0.037 local terms energy: -269.671829 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -62.192 flat angles P-C4'-P energy: -42.659 tors. eta vs tors. theta energy: -63.688 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1331.821200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.821200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.821200 (E_RNA) where: Base-Base interactions energy: -789.915 where: short stacking energy: -308.498 Base-Backbone interact. energy: -0.380 local terms energy: -343.525431 where: bonds (distance) C4'-P energy: -66.168 bonds (distance) P-C4' energy: -69.294 flat angles C4'-P-C4' energy: -68.555 flat angles P-C4'-P energy: -50.809 tors. eta vs tors. theta energy: -88.699 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1282.815034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.815034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.015034 (E_RNA) where: Base-Base interactions energy: -765.853 where: short stacking energy: -307.854 Base-Backbone interact. energy: -2.403 local terms energy: -323.758489 where: bonds (distance) C4'-P energy: -58.239 bonds (distance) P-C4' energy: -56.457 flat angles C4'-P-C4' energy: -66.733 flat angles P-C4'-P energy: -49.265 tors. eta vs tors. theta energy: -93.065 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1268.580649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.580649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.380649 (E_RNA) where: Base-Base interactions energy: -747.835 where: short stacking energy: -297.539 Base-Backbone interact. energy: 0.328 local terms energy: -324.874234 where: bonds (distance) C4'-P energy: -55.995 bonds (distance) P-C4' energy: -65.122 flat angles C4'-P-C4' energy: -68.344 flat angles P-C4'-P energy: -51.238 tors. eta vs tors. theta energy: -84.175 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1229.205728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.205728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.005728 (E_RNA) where: Base-Base interactions energy: -725.076 where: short stacking energy: -301.450 Base-Backbone interact. energy: -1.544 local terms energy: -306.385450 where: bonds (distance) C4'-P energy: -58.772 bonds (distance) P-C4' energy: -56.451 flat angles C4'-P-C4' energy: -63.422 flat angles P-C4'-P energy: -41.956 tors. eta vs tors. theta energy: -85.786 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1211.016455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.016455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.816455 (E_RNA) where: Base-Base interactions energy: -714.641 where: short stacking energy: -287.799 Base-Backbone interact. energy: -3.365 local terms energy: -296.809954 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -57.222 flat angles C4'-P-C4' energy: -62.793 flat angles P-C4'-P energy: -43.595 tors. eta vs tors. theta energy: -84.909 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1097.637798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.637798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.037798 (E_RNA) where: Base-Base interactions energy: -626.257 where: short stacking energy: -267.396 Base-Backbone interact. energy: -0.636 local terms energy: -278.144178 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -54.402 flat angles C4'-P-C4' energy: -60.318 flat angles P-C4'-P energy: -47.475 tors. eta vs tors. theta energy: -73.389 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1086.596736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.596736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.596736 (E_RNA) where: Base-Base interactions energy: -607.258 where: short stacking energy: -256.005 Base-Backbone interact. energy: -0.809 local terms energy: -280.529830 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -58.423 flat angles C4'-P-C4' energy: -58.549 flat angles P-C4'-P energy: -43.748 tors. eta vs tors. theta energy: -70.022 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1054.828876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.828876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.228876 (E_RNA) where: Base-Base interactions energy: -592.858 where: short stacking energy: -236.244 Base-Backbone interact. energy: 1.753 local terms energy: -262.124011 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -59.147 flat angles C4'-P-C4' energy: -62.007 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -57.315 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1013.825442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.825442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.025442 (E_RNA) where: Base-Base interactions energy: -575.016 where: short stacking energy: -213.191 Base-Backbone interact. energy: -1.448 local terms energy: -237.561041 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -62.647 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1014.357262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.357262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.957262 (E_RNA) where: Base-Base interactions energy: -580.440 where: short stacking energy: -226.624 Base-Backbone interact. energy: 1.010 local terms energy: -240.526557 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -56.980 flat angles P-C4'-P energy: -43.368 tors. eta vs tors. theta energy: -58.813 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1328.662651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.662651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.062651 (E_RNA) where: Base-Base interactions energy: -809.119 where: short stacking energy: -320.038 Base-Backbone interact. energy: 3.795 local terms energy: -330.738712 where: bonds (distance) C4'-P energy: -58.294 bonds (distance) P-C4' energy: -62.992 flat angles C4'-P-C4' energy: -71.126 flat angles P-C4'-P energy: -44.016 tors. eta vs tors. theta energy: -94.311 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1292.107209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.107209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.307209 (E_RNA) where: Base-Base interactions energy: -778.643 where: short stacking energy: -317.122 Base-Backbone interact. energy: -1.441 local terms energy: -312.223166 where: bonds (distance) C4'-P energy: -61.219 bonds (distance) P-C4' energy: -57.587 flat angles C4'-P-C4' energy: -68.583 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -83.582 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1267.440447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.440447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.440447 (E_RNA) where: Base-Base interactions energy: -741.806 where: short stacking energy: -307.275 Base-Backbone interact. energy: -0.663 local terms energy: -326.971779 where: bonds (distance) C4'-P energy: -64.644 bonds (distance) P-C4' energy: -64.302 flat angles C4'-P-C4' energy: -66.456 flat angles P-C4'-P energy: -45.253 tors. eta vs tors. theta energy: -86.317 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1235.311594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.311594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.511594 (E_RNA) where: Base-Base interactions energy: -727.619 where: short stacking energy: -303.947 Base-Backbone interact. energy: -1.146 local terms energy: -306.747398 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -56.903 flat angles C4'-P-C4' energy: -70.012 flat angles P-C4'-P energy: -48.573 tors. eta vs tors. theta energy: -89.924 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1213.899086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.899086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.099086 (E_RNA) where: Base-Base interactions energy: -706.269 where: short stacking energy: -282.820 Base-Backbone interact. energy: -1.002 local terms energy: -306.828762 where: bonds (distance) C4'-P energy: -57.272 bonds (distance) P-C4' energy: -56.704 flat angles C4'-P-C4' energy: -62.399 flat angles P-C4'-P energy: -44.197 tors. eta vs tors. theta energy: -86.257 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1106.309111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.309111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.709111 (E_RNA) where: Base-Base interactions energy: -619.025 where: short stacking energy: -248.861 Base-Backbone interact. energy: 0.574 local terms energy: -286.257672 where: bonds (distance) C4'-P energy: -58.414 bonds (distance) P-C4' energy: -59.460 flat angles C4'-P-C4' energy: -59.410 flat angles P-C4'-P energy: -49.245 tors. eta vs tors. theta energy: -59.729 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1088.508889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.508889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.708889 (E_RNA) where: Base-Base interactions energy: -612.962 where: short stacking energy: -245.831 Base-Backbone interact. energy: -0.665 local terms energy: -275.081982 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -53.859 flat angles C4'-P-C4' energy: -63.283 flat angles P-C4'-P energy: -47.771 tors. eta vs tors. theta energy: -70.425 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1052.609645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.609645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.209645 (E_RNA) where: Base-Base interactions energy: -589.282 where: short stacking energy: -239.598 Base-Backbone interact. energy: 1.360 local terms energy: -270.287234 where: bonds (distance) C4'-P energy: -45.038 bonds (distance) P-C4' energy: -61.349 flat angles C4'-P-C4' energy: -60.287 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -63.459 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1101.172345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.172345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.172345 (E_RNA) where: Base-Base interactions energy: -647.741 where: short stacking energy: -249.864 Base-Backbone interact. energy: 0.086 local terms energy: -255.517021 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -60.169 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -71.466 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -990.246276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.246276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.046276 (E_RNA) where: Base-Base interactions energy: -562.539 where: short stacking energy: -217.468 Base-Backbone interact. energy: -1.107 local terms energy: -230.400574 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -56.623 flat angles C4'-P-C4' energy: -62.058 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -57.620 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1312.342635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.342635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.742635 (E_RNA) where: Base-Base interactions energy: -783.507 where: short stacking energy: -323.733 Base-Backbone interact. energy: -2.304 local terms energy: -324.931259 where: bonds (distance) C4'-P energy: -58.974 bonds (distance) P-C4' energy: -58.804 flat angles C4'-P-C4' energy: -68.830 flat angles P-C4'-P energy: -49.930 tors. eta vs tors. theta energy: -88.394 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1288.086228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.086228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.486228 (E_RNA) where: Base-Base interactions energy: -779.313 where: short stacking energy: -326.054 Base-Backbone interact. energy: -2.577 local terms energy: -313.596547 where: bonds (distance) C4'-P energy: -55.132 bonds (distance) P-C4' energy: -58.126 flat angles C4'-P-C4' energy: -62.339 flat angles P-C4'-P energy: -47.313 tors. eta vs tors. theta energy: -90.685 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1256.963684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.963684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.163684 (E_RNA) where: Base-Base interactions energy: -745.330 where: short stacking energy: -297.504 Base-Backbone interact. energy: -1.252 local terms energy: -310.582225 where: bonds (distance) C4'-P energy: -52.770 bonds (distance) P-C4' energy: -57.168 flat angles C4'-P-C4' energy: -67.680 flat angles P-C4'-P energy: -46.709 tors. eta vs tors. theta energy: -86.255 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1238.410027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.410027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.410027 (E_RNA) where: Base-Base interactions energy: -744.655 where: short stacking energy: -300.184 Base-Backbone interact. energy: -0.561 local terms energy: -295.193635 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -55.441 flat angles C4'-P-C4' energy: -65.297 flat angles P-C4'-P energy: -38.087 tors. eta vs tors. theta energy: -90.881 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1182.239401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.239401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.639401 (E_RNA) where: Base-Base interactions energy: -684.274 where: short stacking energy: -283.385 Base-Backbone interact. energy: 1.102 local terms energy: -297.467479 where: bonds (distance) C4'-P energy: -58.735 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -65.885 flat angles P-C4'-P energy: -43.140 tors. eta vs tors. theta energy: -79.081 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1133.011495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.011495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.611495 (E_RNA) where: Base-Base interactions energy: -641.455 where: short stacking energy: -265.619 Base-Backbone interact. energy: -2.777 local terms energy: -294.379981 where: bonds (distance) C4'-P energy: -56.778 bonds (distance) P-C4' energy: -53.633 flat angles C4'-P-C4' energy: -68.861 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -77.472 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1103.382526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.382526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.582526 (E_RNA) where: Base-Base interactions energy: -621.983 where: short stacking energy: -251.093 Base-Backbone interact. energy: 0.258 local terms energy: -281.857857 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -55.868 flat angles C4'-P-C4' energy: -63.108 flat angles P-C4'-P energy: -43.637 tors. eta vs tors. theta energy: -72.668 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1082.548756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.548756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.548756 (E_RNA) where: Base-Base interactions energy: -633.667 where: short stacking energy: -247.554 Base-Backbone interact. energy: 3.613 local terms energy: -254.494855 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -52.946 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -70.854 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1046.090856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.090856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.490856 (E_RNA) where: Base-Base interactions energy: -592.668 where: short stacking energy: -252.640 Base-Backbone interact. energy: 0.101 local terms energy: -260.923453 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -58.568 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -71.347 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -982.188812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.188812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.188812 (E_RNA) where: Base-Base interactions energy: -548.185 where: short stacking energy: -212.447 Base-Backbone interact. energy: -1.363 local terms energy: -234.640072 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -56.557 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1324.628320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.628320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.628320 (E_RNA) where: Base-Base interactions energy: -790.082 where: short stacking energy: -315.251 Base-Backbone interact. energy: -0.915 local terms energy: -335.631214 where: bonds (distance) C4'-P energy: -64.091 bonds (distance) P-C4' energy: -60.631 flat angles C4'-P-C4' energy: -73.697 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -98.268 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1286.408884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.408884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.608884 (E_RNA) where: Base-Base interactions energy: -751.853 where: short stacking energy: -312.633 Base-Backbone interact. energy: -0.998 local terms energy: -333.757666 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -66.289 flat angles C4'-P-C4' energy: -66.650 flat angles P-C4'-P energy: -53.871 tors. eta vs tors. theta energy: -92.868 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1259.144069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.144069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.744069 (E_RNA) where: Base-Base interactions energy: -740.504 where: short stacking energy: -296.651 Base-Backbone interact. energy: -1.860 local terms energy: -322.379901 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -57.619 flat angles C4'-P-C4' energy: -70.755 flat angles P-C4'-P energy: -50.573 tors. eta vs tors. theta energy: -89.909 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1246.472070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.472070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.072070 (E_RNA) where: Base-Base interactions energy: -741.922 where: short stacking energy: -293.193 Base-Backbone interact. energy: -2.406 local terms energy: -307.744597 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -64.970 flat angles P-C4'-P energy: -54.353 tors. eta vs tors. theta energy: -88.460 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1186.529362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.529362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.129362 (E_RNA) where: Base-Base interactions energy: -701.335 where: short stacking energy: -282.892 Base-Backbone interact. energy: -1.328 local terms energy: -289.466333 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -66.627 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -85.687 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1116.577647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.577647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.577647 (E_RNA) where: Base-Base interactions energy: -640.012 where: short stacking energy: -266.752 Base-Backbone interact. energy: 0.471 local terms energy: -279.036477 where: bonds (distance) C4'-P energy: -53.274 bonds (distance) P-C4' energy: -56.010 flat angles C4'-P-C4' energy: -56.902 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -78.373 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1127.247454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.247454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.247454 (E_RNA) where: Base-Base interactions energy: -658.905 where: short stacking energy: -254.287 Base-Backbone interact. energy: -2.569 local terms energy: -267.773609 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -56.061 flat angles C4'-P-C4' energy: -60.941 flat angles P-C4'-P energy: -41.292 tors. eta vs tors. theta energy: -68.062 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1083.111089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.111089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.511089 (E_RNA) where: Base-Base interactions energy: -636.200 where: short stacking energy: -248.395 Base-Backbone interact. energy: 0.157 local terms energy: -254.468740 where: bonds (distance) C4'-P energy: -57.368 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -61.203 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -69.107 Dist. restrs. and SS energy: -192.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1039.204389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.204389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.204389 (E_RNA) where: Base-Base interactions energy: -600.636 where: short stacking energy: -248.654 Base-Backbone interact. energy: -2.741 local terms energy: -237.827498 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -65.109 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -59.734 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1010.853372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.853372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.653372 (E_RNA) where: Base-Base interactions energy: -575.095 where: short stacking energy: -231.838 Base-Backbone interact. energy: -1.823 local terms energy: -246.735220 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -62.381 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -59.235 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1343.212527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.212527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.612527 (E_RNA) where: Base-Base interactions energy: -785.703 where: short stacking energy: -317.175 Base-Backbone interact. energy: -0.087 local terms energy: -355.822407 where: bonds (distance) C4'-P energy: -68.117 bonds (distance) P-C4' energy: -69.491 flat angles C4'-P-C4' energy: -66.107 flat angles P-C4'-P energy: -52.751 tors. eta vs tors. theta energy: -99.356 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1280.830613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.830613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.630613 (E_RNA) where: Base-Base interactions energy: -743.683 where: short stacking energy: -299.943 Base-Backbone interact. energy: -0.951 local terms energy: -339.996672 where: bonds (distance) C4'-P energy: -57.336 bonds (distance) P-C4' energy: -69.487 flat angles C4'-P-C4' energy: -73.878 flat angles P-C4'-P energy: -53.421 tors. eta vs tors. theta energy: -85.874 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1251.764060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.764060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.964060 (E_RNA) where: Base-Base interactions energy: -748.134 where: short stacking energy: -310.262 Base-Backbone interact. energy: -0.135 local terms energy: -312.695774 where: bonds (distance) C4'-P energy: -66.854 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -64.537 flat angles P-C4'-P energy: -43.645 tors. eta vs tors. theta energy: -89.671 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1229.735818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.735818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.135818 (E_RNA) where: Base-Base interactions energy: -725.392 where: short stacking energy: -285.908 Base-Backbone interact. energy: 1.636 local terms energy: -304.379229 where: bonds (distance) C4'-P energy: -57.522 bonds (distance) P-C4' energy: -55.432 flat angles C4'-P-C4' energy: -64.428 flat angles P-C4'-P energy: -43.009 tors. eta vs tors. theta energy: -83.988 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1162.385948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.385948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.985948 (E_RNA) where: Base-Base interactions energy: -674.689 where: short stacking energy: -268.392 Base-Backbone interact. energy: 0.382 local terms energy: -293.679385 where: bonds (distance) C4'-P energy: -56.000 bonds (distance) P-C4' energy: -63.408 flat angles C4'-P-C4' energy: -56.996 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -79.511 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1161.560336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.560336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.760336 (E_RNA) where: Base-Base interactions energy: -678.499 where: short stacking energy: -272.282 Base-Backbone interact. energy: -3.115 local terms energy: -289.146276 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -66.197 flat angles P-C4'-P energy: -46.555 tors. eta vs tors. theta energy: -75.629 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1101.766794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.766794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.766794 (E_RNA) where: Base-Base interactions energy: -626.170 where: short stacking energy: -277.457 Base-Backbone interact. energy: -1.233 local terms energy: -276.363519 where: bonds (distance) C4'-P energy: -51.921 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -60.565 flat angles P-C4'-P energy: -42.455 tors. eta vs tors. theta energy: -80.207 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1043.694973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.694973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.494973 (E_RNA) where: Base-Base interactions energy: -574.213 where: short stacking energy: -242.682 Base-Backbone interact. energy: -1.056 local terms energy: -272.225952 where: bonds (distance) C4'-P energy: -54.854 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -58.081 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -69.127 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1076.042947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.042947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.242947 (E_RNA) where: Base-Base interactions energy: -618.153 where: short stacking energy: -255.506 Base-Backbone interact. energy: 0.229 local terms energy: -267.319450 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -55.699 flat angles C4'-P-C4' energy: -58.850 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -73.742 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1014.495392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.495392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.095392 (E_RNA) where: Base-Base interactions energy: -583.966 where: short stacking energy: -234.689 Base-Backbone interact. energy: -2.064 local terms energy: -234.064539 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -58.450 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1323.347690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.347690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.147690 (E_RNA) where: Base-Base interactions energy: -799.104 where: short stacking energy: -319.184 Base-Backbone interact. energy: -0.478 local terms energy: -327.565580 where: bonds (distance) C4'-P energy: -58.312 bonds (distance) P-C4' energy: -58.763 flat angles C4'-P-C4' energy: -70.858 flat angles P-C4'-P energy: -49.413 tors. eta vs tors. theta energy: -90.219 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1308.568231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.568231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.968231 (E_RNA) where: Base-Base interactions energy: -782.377 where: short stacking energy: -322.762 Base-Backbone interact. energy: -1.696 local terms energy: -322.895060 where: bonds (distance) C4'-P energy: -62.301 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -71.457 flat angles P-C4'-P energy: -48.482 tors. eta vs tors. theta energy: -92.067 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1266.517569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.517569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.317569 (E_RNA) where: Base-Base interactions energy: -742.852 where: short stacking energy: -299.251 Base-Backbone interact. energy: -2.032 local terms energy: -325.433675 where: bonds (distance) C4'-P energy: -58.248 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -71.044 flat angles P-C4'-P energy: -47.888 tors. eta vs tors. theta energy: -93.121 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1238.820929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.820929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.020929 (E_RNA) where: Base-Base interactions energy: -729.367 where: short stacking energy: -290.336 Base-Backbone interact. energy: -0.118 local terms energy: -309.535970 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -62.736 flat angles C4'-P-C4' energy: -66.400 flat angles P-C4'-P energy: -46.864 tors. eta vs tors. theta energy: -86.355 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1193.980224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.980224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.180224 (E_RNA) where: Base-Base interactions energy: -710.719 where: short stacking energy: -284.169 Base-Backbone interact. energy: -0.757 local terms energy: -282.703910 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -56.818 flat angles C4'-P-C4' energy: -60.428 flat angles P-C4'-P energy: -40.161 tors. eta vs tors. theta energy: -79.356 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1138.556798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.556798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.956798 (E_RNA) where: Base-Base interactions energy: -663.395 where: short stacking energy: -261.748 Base-Backbone interact. energy: -1.482 local terms energy: -272.080207 where: bonds (distance) C4'-P energy: -52.627 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -68.128 flat angles P-C4'-P energy: -36.824 tors. eta vs tors. theta energy: -66.358 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1107.535616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.535616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.735616 (E_RNA) where: Base-Base interactions energy: -629.664 where: short stacking energy: -250.785 Base-Backbone interact. energy: 0.217 local terms energy: -278.289136 where: bonds (distance) C4'-P energy: -64.633 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -62.747 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -68.546 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1076.258990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.258990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.258990 (E_RNA) where: Base-Base interactions energy: -612.256 where: short stacking energy: -251.581 Base-Backbone interact. energy: 0.103 local terms energy: -266.106418 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -54.225 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -43.246 tors. eta vs tors. theta energy: -63.216 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1003.964526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.964526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.764526 (E_RNA) where: Base-Base interactions energy: -584.941 where: short stacking energy: -225.009 Base-Backbone interact. energy: 1.946 local terms energy: -224.769128 where: bonds (distance) C4'-P energy: -55.232 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -53.628 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1049.771293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.771293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.571293 (E_RNA) where: Base-Base interactions energy: -600.289 where: short stacking energy: -244.904 Base-Backbone interact. energy: -1.496 local terms energy: -251.786211 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -65.814 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1332.459857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.459857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.259857 (E_RNA) where: Base-Base interactions energy: -802.338 where: short stacking energy: -327.053 Base-Backbone interact. energy: 0.831 local terms energy: -334.752719 where: bonds (distance) C4'-P energy: -60.770 bonds (distance) P-C4' energy: -59.788 flat angles C4'-P-C4' energy: -71.926 flat angles P-C4'-P energy: -47.324 tors. eta vs tors. theta energy: -94.945 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1293.648684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.648684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.248684 (E_RNA) where: Base-Base interactions energy: -761.476 where: short stacking energy: -313.640 Base-Backbone interact. energy: -2.389 local terms energy: -335.383788 where: bonds (distance) C4'-P energy: -61.057 bonds (distance) P-C4' energy: -65.697 flat angles C4'-P-C4' energy: -66.869 flat angles P-C4'-P energy: -49.088 tors. eta vs tors. theta energy: -92.673 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1273.143511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.143511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.543511 (E_RNA) where: Base-Base interactions energy: -756.660 where: short stacking energy: -304.673 Base-Backbone interact. energy: -2.737 local terms energy: -312.146558 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -57.162 flat angles C4'-P-C4' energy: -69.595 flat angles P-C4'-P energy: -50.185 tors. eta vs tors. theta energy: -94.906 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1241.270054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.270054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.470054 (E_RNA) where: Base-Base interactions energy: -729.739 where: short stacking energy: -306.098 Base-Backbone interact. energy: -1.638 local terms energy: -310.092605 where: bonds (distance) C4'-P energy: -56.737 bonds (distance) P-C4' energy: -56.576 flat angles C4'-P-C4' energy: -73.470 flat angles P-C4'-P energy: -39.851 tors. eta vs tors. theta energy: -83.459 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1230.484345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.484345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.884345 (E_RNA) where: Base-Base interactions energy: -723.336 where: short stacking energy: -293.751 Base-Backbone interact. energy: 0.170 local terms energy: -305.717901 where: bonds (distance) C4'-P energy: -55.438 bonds (distance) P-C4' energy: -60.164 flat angles C4'-P-C4' energy: -64.708 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -90.512 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1160.039227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.039227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.839227 (E_RNA) where: Base-Base interactions energy: -679.574 where: short stacking energy: -276.577 Base-Backbone interact. energy: 0.010 local terms energy: -284.275087 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -59.001 flat angles C4'-P-C4' energy: -58.516 flat angles P-C4'-P energy: -46.926 tors. eta vs tors. theta energy: -76.090 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -1114.268847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.268847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.468847 (E_RNA) where: Base-Base interactions energy: -628.209 where: short stacking energy: -264.025 Base-Backbone interact. energy: -1.322 local terms energy: -284.938358 where: bonds (distance) C4'-P energy: -53.837 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -58.700 flat angles P-C4'-P energy: -50.111 tors. eta vs tors. theta energy: -71.772 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1054.777318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.777318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.777318 (E_RNA) where: Base-Base interactions energy: -580.880 where: short stacking energy: -239.940 Base-Backbone interact. energy: 0.249 local terms energy: -276.146614 where: bonds (distance) C4'-P energy: -57.705 bonds (distance) P-C4' energy: -53.914 flat angles C4'-P-C4' energy: -65.550 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -63.223 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -982.411361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.411361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.411361 (E_RNA) where: Base-Base interactions energy: -549.165 where: short stacking energy: -221.932 Base-Backbone interact. energy: 2.261 local terms energy: -237.506860 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -53.092 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -54.647 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -1012.528543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.528543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.328543 (E_RNA) where: Base-Base interactions energy: -578.350 where: short stacking energy: -232.656 Base-Backbone interact. energy: -0.771 local terms energy: -237.207466 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -41.830 tors. eta vs tors. theta energy: -57.523 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 40994044 moves confirmed later: 44180269 all moves confirmed: 85174313 percent of confirmed moves: 10.646789 current total energy: -1281.004424 recalc. total energy: -1281.004424 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 49735530 moves confirmed later: 55622585 all moves confirmed: 105358115 percent of confirmed moves: 13.169764 current total energy: -1220.574373 recalc. total energy: -1220.574373 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 56411733 moves confirmed later: 64413479 all moves confirmed: 120825212 percent of confirmed moves: 15.103151 current total energy: -1201.169946 recalc. total energy: -1201.169946 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 41236884 moves confirmed later: 44505405 all moves confirmed: 85742289 percent of confirmed moves: 10.717786 current total energy: -1168.209530 recalc. total energy: -1168.209530 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 47218751 moves confirmed later: 52258748 all moves confirmed: 99477499 percent of confirmed moves: 12.434687 current total energy: -1140.300880 recalc. total energy: -1140.300880 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 49174700 moves confirmed later: 54948280 all moves confirmed: 104122980 percent of confirmed moves: 13.015372 current total energy: -1083.352957 recalc. total energy: -1083.352957 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 53572444 moves confirmed later: 60613183 all moves confirmed: 114185627 percent of confirmed moves: 14.273203 current total energy: -967.661606 recalc. total energy: -967.661606 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 50006131 moves confirmed later: 55981365 all moves confirmed: 105987496 percent of confirmed moves: 13.248437 current total energy: -982.176114 recalc. total energy: -982.176114 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 50943890 moves confirmed later: 57057143 all moves confirmed: 108001033 percent of confirmed moves: 13.500129 current total energy: -949.731333 recalc. total energy: -949.731333 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 51119862 moves confirmed later: 57431134 all moves confirmed: 108550996 percent of confirmed moves: 13.568874 current total energy: -900.327621 recalc. total energy: -900.327621 out arg RESULTS//1/mu44-9cc8f9ad_01 Time of doing 8000000 iterations: 11463.961 seconds